N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol;methyl 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate

C101H113F18N27O4 — CID 158568923

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol;methyl 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol;methyl 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate (PubChem CID 158568923) has the molecular formula C101H113F18N27O4 and a molecular weight of 2111.16 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol;methyl 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol;methyl 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate
• PubChem CID: 158568923
• Molecular Formula: C101H113F18N27O4
• Molecular Weight: 2111.16 g/mol
• Exact Mass: 2109.92
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol;methyl 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate
• SMILES: CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(N2CCCCC2)ncc1C(=O)OC.CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(N2CCCCC2)ncc1CO.CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(N2CCCCC2)ncc1COC
• InChI: InChI=1S/C34H37F6N9O2.C34H39F6N9O.C33H37F6N9O/c1-4-26-13-27(20-48(26)29-28(30(50)51-3)17-43-32(45-29)47-8-6-5-7-9-47)49(31-41-14-22(15-42-31)23-16-44-46(2)19-23)18-21-10-24(33(35,36)37)12-25(11-21)34(38,39)40;1-4-28-13-29(20-48(28)30-25(21-50-3)16-43-32(45-30)47-8-6-5-7-9-47)49(31-41-14-23(15-42-31)24-17-44-46(2)19-24)18-22-10-26(33(35,36)37)12-27(11-22)34(38,39)40;1-3-27-12-28(19-47(27)29-24(20-49)15-42-31(44-29)46-7-5-4-6-8-46)48(30-40-13-22(14-41-30)23-16-43-45(2)18-23)17-21-9-25(32(34,35)36)11-26(10-21)33(37,38)39/h10-12,14-17,19,26-27H,4-9,13,18,20H2,1-3H3;10-12,14-17,19,28-29H,4-9,13,18,20-21H2,1-3H3;9-11,13-16,18,27-28,49H,3-8,12,17,19-20H2,1-2H3/t26-,27+;28-,29+;27-,28+/m111/s1
• InChIKey: HRVKZJNATBSHJS-GJFSYSFVSA-N
• XLogP: 19.70
• TPSA: 293.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2111.16
LogP ≤ 5	19.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol;methyl 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol;methyl 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate (CID 158568923) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol;methyl 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol;methyl 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol;methyl 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(N2CCCCC2)ncc1C(=O)OC.CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(N2CCCCC2)ncc1CO.CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(N2CCCCC2)ncc1COC.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol;methyl 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate?

The InChIKey is HRVKZJNATBSHJS-GJFSYSFVSA-N. The full InChI is InChI=1S/C34H37F6N9O2.C34H39F6N9O.C33H37F6N9O/c1-4-26-13-27(20-48(26)29-28(30(50)51-3)17-43-32(45-29)47-8-6-5-7-9-47)49(31-41-14-22(15-42-31)23-16-44-46(2)19-23)18-21-10-24(33(35,36)37)12-25(11-21)34(38,39)40;1-4-28-13-29(20-48(28)30-25(21-50-3)16-43-32(45-30)47-8-6-5-7-9-47)49(31-41-14-23(15-42-31)24-17-44-46(2)19-24)18-22-10-26(33(35,36)37)12-27(11-22)34(38,39)40;1-3-27-12-28(19-47(27)29-24(20-49)15-42-31(44-29)46-7-5-4-6-8-46)48(30-40-13-22(14-41-30)23-16-43-45(2)18-23)17-21-9-25(32(34,35)36)11-26(10-21)33(37,38)39/h10-12,14-17,19,26-27H,4-9,13,18,20H2,1-3H3;10-12,14-17,19,28-29H,4-9,13,18,20-21H2,1-3H3;9-11,13-16,18,27-28,49H,3-8,12,17,19-20H2,1-2H3/t26-,27+;28-,29+;27-,28+/m111/s1.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol;methyl 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol;methyl 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate has a molecular weight of 2111.16 g/mol, XLogP of 19.70, 28 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol;methyl 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 158568923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).