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

C28H29BrClF6N7O — CID 162561644

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

1-[4-[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol (PubChem CID 162561644) has the molecular formula C28H29BrClF6N7O and a molecular weight of 708.93 g/mol. Its IUPAC name is 1-[4-[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[4-[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol
• PubChem CID: 162561644
• Molecular Formula: C28H29BrClF6N7O
• Molecular Weight: 708.93 g/mol
• Exact Mass: 707.12
• IUPAC Name: 1-[4-[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol
• SMILES: CCC1C[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/C28H29BrClF6N7O/c1-2-20-10-21(15-42(20)24-23(30)13-39-26(40-24)41-5-3-22(44)4-6-41)43(25-37-11-19(29)12-38-25)14-16-7-17(27(31,32)33)9-18(8-16)28(34,35)36/h7-9,11-13,20-22,44H,2-6,10,14-15H2,1H3/t20?,21-/m0/s1
• InChIKey: BSTWQXJMVNGCGF-LBAQZLPGSA-N
• XLogP: 6.75
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.93
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol (CID 162561644) is 1-[4-[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol.

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

The canonical SMILES for 1-[4-[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol is CCC1C[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-[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol?

The InChIKey is BSTWQXJMVNGCGF-LBAQZLPGSA-N. The full InChI is InChI=1S/C28H29BrClF6N7O/c1-2-20-10-21(15-42(20)24-23(30)13-39-26(40-24)41-5-3-22(44)4-6-41)43(25-37-11-19(29)12-38-25)14-16-7-17(27(31,32)33)9-18(8-16)28(34,35)36/h7-9,11-13,20-22,44H,2-6,10,14-15H2,1H3/t20?,21-/m0/s1.

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

1-[4-[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol has a molecular weight of 708.93 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 162561644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).