1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-propylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol

C29H31BrClF6N7O — CID 162586710

About 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-propylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol

1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-propylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol (PubChem CID 162586710) has the molecular formula C29H31BrClF6N7O and a molecular weight of 722.96 g/mol. Its IUPAC name is 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-propylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-propylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol
• PubChem CID: 162586710
• Molecular Formula: C29H31BrClF6N7O
• Molecular Weight: 722.96 g/mol
• Exact Mass: 721.14
• IUPAC Name: 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-propylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol
• SMILES: CCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(Br)cn2)CN1c1nc(N2CCC(O)CC2)ncc1Cl
• InChI: InChI=1S/C29H31BrClF6N7O/c1-2-3-21-11-22(16-43(21)25-24(31)14-40-27(41-25)42-6-4-23(45)5-7-42)44(26-38-12-20(30)13-39-26)15-17-8-18(28(32,33)34)10-19(9-17)29(35,36)37/h8-10,12-14,21-23,45H,2-7,11,15-16H2,1H3/t21-,22+/m1/s1
• InChIKey: CKDLEYFJIXADEK-YADHBBJMSA-N
• XLogP: 7.14
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.96
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-propylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol?

The IUPAC name of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-propylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol (CID 162586710) is 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-propylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol.

What is the SMILES notation for 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-propylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol?

The canonical SMILES for 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-propylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol is CCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(Br)cn2)CN1c1nc(N2CCC(O)CC2)ncc1Cl.

What is the InChIKey of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-propylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol?

The InChIKey is CKDLEYFJIXADEK-YADHBBJMSA-N. The full InChI is InChI=1S/C29H31BrClF6N7O/c1-2-3-21-11-22(16-43(21)25-24(31)14-40-27(41-25)42-6-4-23(45)5-7-42)44(26-38-12-20(30)13-39-26)15-17-8-18(28(32,33)34)10-19(9-17)29(35,36)37/h8-10,12-14,21-23,45H,2-7,11,15-16H2,1H3/t21-,22+/m1/s1.

What are the key properties of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-propylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol?

1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-propylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol has a molecular weight of 722.96 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-propylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 162586710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).