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

C32H34ClF6N9O — CID 162561646

IUPAC1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-propylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol
SMILESCCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-n3ccnc3)cn2)CN1c1nc(N2CCC(O)CC2)ncc1Cl
InChIInChI=1S/C32H34ClF6N9O/c1-2-3-23-13-24(18-47(23)28-27(33)16-43-30(44-28)45-7-4-26(49)5-8-45)48(29-41-14-25(15-42-29)46-9-6-40-19-46)17-20-10-21(31(34,35)36)12-22(11-20)32(37,38)39/h6,9-12,14-16,19,23-24,26,49H,2-5,7-8,13,17-18H2,1H3/t23-,24+/m1/s1
InChIKeyQDZOZDHFUVFLOE-RPWUZVMVSA-N
MW710.13 g/mol
LogP6.56
Rot. Bonds9

About 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-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-imidazol-1-ylpyrimidin-2-yl)amino]-2-propylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol (PubChem CID 162561646) has the molecular formula C32H34ClF6N9O and a molecular weight of 710.13 g/mol. Its IUPAC name is 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-propylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-propylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol
PubChem CID162561646
Molecular FormulaC32H34ClF6N9O
Molecular Weight710.13 g/mol
Exact Mass709.25
IUPAC Name1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-propylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol
SMILESCCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-n3ccnc3)cn2)CN1c1nc(N2CCC(O)CC2)ncc1Cl
InChIInChI=1S/C32H34ClF6N9O/c1-2-3-23-13-24(18-47(23)28-27(33)16-43-30(44-28)45-7-4-26(49)5-8-45)48(29-41-14-25(15-42-29)46-9-6-40-19-46)17-20-10-21(31(34,35)36)12-22(11-20)32(37,38)39/h6,9-12,14-16,19,23-24,26,49H,2-5,7-8,13,17-18H2,1H3/t23-,24+/m1/s1
InChIKeyQDZOZDHFUVFLOE-RPWUZVMVSA-N
XLogP6.56
TPSA99.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.13
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-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-imidazol-1-ylpyrimidin-2-yl)amino]-2-propylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol (CID 162561646) is 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-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-imidazol-1-ylpyrimidin-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-imidazol-1-ylpyrimidin-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(-n3ccnc3)cn2)CN1c1nc(N2CCC(O)CC2)ncc1Cl.
What is the InChIKey of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-propylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol?
The InChIKey is QDZOZDHFUVFLOE-RPWUZVMVSA-N. The full InChI is InChI=1S/C32H34ClF6N9O/c1-2-3-23-13-24(18-47(23)28-27(33)16-43-30(44-28)45-7-4-26(49)5-8-45)48(29-41-14-25(15-42-29)46-9-6-40-19-46)17-20-10-21(31(34,35)36)12-22(11-20)32(37,38)39/h6,9-12,14-16,19,23-24,26,49H,2-5,7-8,13,17-18H2,1H3/t23-,24+/m1/s1.
What are the key properties of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-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-imidazol-1-ylpyrimidin-2-yl)amino]-2-propylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol has a molecular weight of 710.13 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-propylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 162561646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).