(3R,5R)-1-benzyl-5-ethylpyrrolidine-3-carbonitrile;[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methanamine;[4-[[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;[4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;tert-butyl (2R,4R)-4-cyano-2-ethylpyrrolidine-1-carboxylate;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;trans-(1S,3S)-3-ethylcyclopentane-1-carbonitrile

C132H146Cl4N20O9 — CID 158479324

About (3R,5R)-1-benzyl-5-ethylpyrrolidine-3-carbonitrile;[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methanamine;[4-[[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;[4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;tert-butyl (2R,4R)-4-cyano-2-ethylpyrrolidine-1-carboxylate;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;trans-(1S,3S)-3-ethylcyclopentane-1-carbonitrile

(3R,5R)-1-benzyl-5-ethylpyrrolidine-3-carbonitrile;[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methanamine;[4-[[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;[4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;tert-butyl (2R,4R)-4-cyano-2-ethylpyrrolidine-1-carboxylate;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;trans-(1S,3S)-3-ethylcyclopentane-1-carbonitrile (PubChem CID 158479324) has the molecular formula C132H146Cl4N20O9 and a molecular weight of 2298.56 g/mol. Its IUPAC name is (3R,5R)-1-benzyl-5-ethylpyrrolidine-3-carbonitrile;[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methanamine;[4-[[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;[4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;tert-butyl (2R,4R)-4-cyano-2-ethylpyrrolidine-1-carboxylate;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;trans-(1S,3S)-3-ethylcyclopentane-1-carbonitrile.

Molecular Properties

• Compound Name: (3R,5R)-1-benzyl-5-ethylpyrrolidine-3-carbonitrile;[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methanamine;[4-[[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;[4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;tert-butyl (2R,4R)-4-cyano-2-ethylpyrrolidine-1-carboxylate;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;trans-(1S,3S)-3-ethylcyclopentane-1-carbonitrile
• PubChem CID: 158479324
• Molecular Formula: C132H146Cl4N20O9
• Molecular Weight: 2298.56 g/mol
• Exact Mass: 2295.03
• IUPAC Name: (3R,5R)-1-benzyl-5-ethylpyrrolidine-3-carbonitrile;[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methanamine;[4-[[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;[4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;tert-butyl (2R,4R)-4-cyano-2-ethylpyrrolidine-1-carboxylate;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;trans-(1S,3S)-3-ethylcyclopentane-1-carbonitrile
• SMILES: CC[C@@H]1C[C@@H](C#N)CN1C(=O)OC(C)(C)C.CC[C@@H]1C[C@@H](C#N)CN1Cc1ccccc1.CC[C@@H]1C[C@@H](CN)CN1Cc1ccccc1.CC[C@@H]1C[C@@H](CNc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CN1Cc1ccccc1.CC[C@H]1CC[C@H](C#N)C1.O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(Cl)c12.O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(NC[C@@H]3C[C@@H](CO)N(Cc4ccccc4)C3)c12
• InChI: InChI=1S/C33H32ClN5O2.C32H30ClN5O3.C19H11Cl2N3O2.C14H22N2.C14H18N2.C12H20N2O2.C8H13N/c1-2-24-15-23(20-39(24)19-22-9-5-3-6-10-22)17-35-32-30-28(18-36-33(30)38-21-37-32)31(40)27-14-13-26(16-29(27)34)41-25-11-7-4-8-12-25;33-28-14-25(41-24-9-5-2-6-10-24)11-12-26(28)30(40)27-16-35-32-29(27)31(36-20-37-32)34-15-22-13-23(19-39)38(18-22)17-21-7-3-1-4-8-21;20-15-8-12(26-11-4-2-1-3-5-11)6-7-13(15)17(25)14-9-22-19-16(14)18(21)23-10-24-19;2*1-2-14-8-13(9-15)11-16(14)10-12-6-4-3-5-7-12;1-5-10-6-9(7-13)8-14(10)11(15)16-12(2,3)4;1-2-7-3-4-8(5-7)6-9/h3-14,16,18,21,23-24H,2,15,17,19-20H2,1H3,(H2,35,36,37,38);1-12,14,16,20,22-23,39H,13,15,17-19H2,(H2,34,35,36,37);1-10H,(H,22,23,24);3-7,13-14H,2,8-11,15H2,1H3;3-7,13-14H,2,8,10-11H2,1H3;9-10H,5-6,8H2,1-4H3;7-8H,2-5H2,1H3/t23-,24+;22-,23-;;2*13-,14+;9-,10+;7-,8-/m00.0000/s1
• InChIKey: HHIATJXIQRJTJU-ZQHYWMTNSA-N
• XLogP: 28.50
• TPSA: 387.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 33
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2298.56
LogP ≤ 5	28.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-benzyl-5-ethylpyrrolidine-3-carbonitrile;[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methanamine;[4-[[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;[4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;tert-butyl (2R,4R)-4-cyano-2-ethylpyrrolidine-1-carboxylate;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;trans-(1S,3S)-3-ethylcyclopentane-1-carbonitrile?

The IUPAC name of (3R,5R)-1-benzyl-5-ethylpyrrolidine-3-carbonitrile;[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methanamine;[4-[[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;[4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;tert-butyl (2R,4R)-4-cyano-2-ethylpyrrolidine-1-carboxylate;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;trans-(1S,3S)-3-ethylcyclopentane-1-carbonitrile (CID 158479324) is (3R,5R)-1-benzyl-5-ethylpyrrolidine-3-carbonitrile;[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methanamine;[4-[[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;[4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;tert-butyl (2R,4R)-4-cyano-2-ethylpyrrolidine-1-carboxylate;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;trans-(1S,3S)-3-ethylcyclopentane-1-carbonitrile.

What is the SMILES notation for (3R,5R)-1-benzyl-5-ethylpyrrolidine-3-carbonitrile;[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methanamine;[4-[[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;[4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;tert-butyl (2R,4R)-4-cyano-2-ethylpyrrolidine-1-carboxylate;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;trans-(1S,3S)-3-ethylcyclopentane-1-carbonitrile?

The canonical SMILES for (3R,5R)-1-benzyl-5-ethylpyrrolidine-3-carbonitrile;[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methanamine;[4-[[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;[4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;tert-butyl (2R,4R)-4-cyano-2-ethylpyrrolidine-1-carboxylate;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;trans-(1S,3S)-3-ethylcyclopentane-1-carbonitrile is CC[C@@H]1C[C@@H](C#N)CN1C(=O)OC(C)(C)C.CC[C@@H]1C[C@@H](C#N)CN1Cc1ccccc1.CC[C@@H]1C[C@@H](CN)CN1Cc1ccccc1.CC[C@@H]1C[C@@H](CNc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CN1Cc1ccccc1.CC[C@H]1CC[C@H](C#N)C1.O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(Cl)c12.O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(NC[C@@H]3C[C@@H](CO)N(Cc4ccccc4)C3)c12.

What is the InChIKey of (3R,5R)-1-benzyl-5-ethylpyrrolidine-3-carbonitrile;[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methanamine;[4-[[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;[4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;tert-butyl (2R,4R)-4-cyano-2-ethylpyrrolidine-1-carboxylate;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;trans-(1S,3S)-3-ethylcyclopentane-1-carbonitrile?

The InChIKey is HHIATJXIQRJTJU-ZQHYWMTNSA-N. The full InChI is InChI=1S/C33H32ClN5O2.C32H30ClN5O3.C19H11Cl2N3O2.C14H22N2.C14H18N2.C12H20N2O2.C8H13N/c1-2-24-15-23(20-39(24)19-22-9-5-3-6-10-22)17-35-32-30-28(18-36-33(30)38-21-37-32)31(40)27-14-13-26(16-29(27)34)41-25-11-7-4-8-12-25;33-28-14-25(41-24-9-5-2-6-10-24)11-12-26(28)30(40)27-16-35-32-29(27)31(36-20-37-32)34-15-22-13-23(19-39)38(18-22)17-21-7-3-1-4-8-21;20-15-8-12(26-11-4-2-1-3-5-11)6-7-13(15)17(25)14-9-22-19-16(14)18(21)23-10-24-19;2*1-2-14-8-13(9-15)11-16(14)10-12-6-4-3-5-7-12;1-5-10-6-9(7-13)8-14(10)11(15)16-12(2,3)4;1-2-7-3-4-8(5-7)6-9/h3-14,16,18,21,23-24H,2,15,17,19-20H2,1H3,(H2,35,36,37,38);1-12,14,16,20,22-23,39H,13,15,17-19H2,(H2,34,35,36,37);1-10H,(H,22,23,24);3-7,13-14H,2,8-11,15H2,1H3;3-7,13-14H,2,8,10-11H2,1H3;9-10H,5-6,8H2,1-4H3;7-8H,2-5H2,1H3/t23-,24+;22-,23-;;2*13-,14+;9-,10+;7-,8-/m00.0000/s1.

What are the key properties of (3R,5R)-1-benzyl-5-ethylpyrrolidine-3-carbonitrile;[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methanamine;[4-[[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;[4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;tert-butyl (2R,4R)-4-cyano-2-ethylpyrrolidine-1-carboxylate;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;trans-(1S,3S)-3-ethylcyclopentane-1-carbonitrile?

(3R,5R)-1-benzyl-5-ethylpyrrolidine-3-carbonitrile;[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methanamine;[4-[[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;[4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;tert-butyl (2R,4R)-4-cyano-2-ethylpyrrolidine-1-carboxylate;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;trans-(1S,3S)-3-ethylcyclopentane-1-carbonitrile has a molecular weight of 2298.56 g/mol, XLogP of 28.50, 33 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-1-benzyl-5-ethylpyrrolidine-3-carbonitrile;[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methanamine;[4-[[(3S,5R)-1-benzyl-5-ethylpyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;[4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone;tert-butyl (2R,4R)-4-cyano-2-ethylpyrrolidine-1-carboxylate;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;trans-(1S,3S)-3-ethylcyclopentane-1-carbonitrile is sourced from PubChem (CID 158479324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).