(3R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]pyrrolidin-3-ol

C27H27Cl2F6N7O — CID 59614325

About (3R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]pyrrolidin-3-ol

(3R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]pyrrolidin-3-ol (PubChem CID 59614325) has the molecular formula C27H27Cl2F6N7O and a molecular weight of 650.46 g/mol. Its IUPAC name is (3R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]pyrrolidin-3-ol
• PubChem CID: 59614325
• Molecular Formula: C27H27Cl2F6N7O
• Molecular Weight: 650.46 g/mol
• Exact Mass: 649.16
• IUPAC Name: (3R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]pyrrolidin-3-ol
• SMILES: CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CC[C@@H](O)C3)cn2)CN1c1nc(Cl)ncc1Cl
• InChI: InChI=1S/C27H27Cl2F6N7O/c1-2-18-8-19(13-41(18)23-22(28)11-36-24(29)39-23)42(25-37-9-20(10-38-25)40-4-3-21(43)14-40)12-15-5-16(26(30,31)32)7-17(6-15)27(33,34)35/h5-7,9-11,18-19,21,43H,2-4,8,12-14H2,1H3/t18-,19+,21-/m1/s1
• InChIKey: MPNNBEQMAYKTRZ-SVFBPWRDSA-N
• XLogP: 6.25
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.46
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]pyrrolidin-3-ol?

The IUPAC name of (3R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]pyrrolidin-3-ol (CID 59614325) is (3R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]pyrrolidin-3-ol.

What is the SMILES notation for (3R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]pyrrolidin-3-ol?

The canonical SMILES for (3R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]pyrrolidin-3-ol is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CC[C@@H](O)C3)cn2)CN1c1nc(Cl)ncc1Cl.

What is the InChIKey of (3R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]pyrrolidin-3-ol?

The InChIKey is MPNNBEQMAYKTRZ-SVFBPWRDSA-N. The full InChI is InChI=1S/C27H27Cl2F6N7O/c1-2-18-8-19(13-41(18)23-22(28)11-36-24(29)39-23)42(25-37-9-20(10-38-25)40-4-3-21(43)14-40)12-15-5-16(26(30,31)32)7-17(6-15)27(33,34)35/h5-7,9-11,18-19,21,43H,2-4,8,12-14H2,1H3/t18-,19+,21-/m1/s1.

What are the key properties of (3R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]pyrrolidin-3-ol?

(3R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]pyrrolidin-3-ol has a molecular weight of 650.46 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 59614325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).