N-[(2R)-3-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylpropyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide

C27H31F2N9O7S2 — CID 164925700

IUPACN-[(2R)-3-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylpropyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide
SMILESC[C@@](O)(CNC(=O)c1ccc(S(=O)(=O)n2cncn2)cc1)Cn1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIInChI=1S/C27H31F2N9O7S2/c1-27(41,13-32-24(39)17-3-5-20(6-4-17)47(44,45)38-16-30-15-33-38)14-37-23-18(11-21(22(28)29)25(37)40)12-31-26(35-23)34-19-7-9-36(10-8-19)46(2,42)43/h3-6,11-12,15-16,19,22,41H,7-10,13-14H2,1-2H3,(H,32,39)(H,31,34,35)/t27-/m1/s1
InChIKeyUPDZPKBTQPAZHQ-HHHXNRCGSA-N
MW695.73 g/mol
LogP0.57
Rot. Bonds11

About N-[(2R)-3-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylpropyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide

N-[(2R)-3-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylpropyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide (PubChem CID 164925700) has the molecular formula C27H31F2N9O7S2 and a molecular weight of 695.73 g/mol. Its IUPAC name is N-[(2R)-3-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylpropyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide.

Molecular Properties

Compound NameN-[(2R)-3-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylpropyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide
PubChem CID164925700
Molecular FormulaC27H31F2N9O7S2
Molecular Weight695.73 g/mol
Exact Mass695.18
IUPAC NameN-[(2R)-3-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylpropyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide
SMILESC[C@@](O)(CNC(=O)c1ccc(S(=O)(=O)n2cncn2)cc1)Cn1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIInChI=1S/C27H31F2N9O7S2/c1-27(41,13-32-24(39)17-3-5-20(6-4-17)47(44,45)38-16-30-15-33-38)14-37-23-18(11-21(22(28)29)25(37)40)12-31-26(35-23)34-19-7-9-36(10-8-19)46(2,42)43/h3-6,11-12,15-16,19,22,41H,7-10,13-14H2,1-2H3,(H,32,39)(H,31,34,35)/t27-/m1/s1
InChIKeyUPDZPKBTQPAZHQ-HHHXNRCGSA-N
XLogP0.57
TPSA211.37 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.73
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylpropyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide?
The IUPAC name of N-[(2R)-3-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylpropyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide (CID 164925700) is N-[(2R)-3-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylpropyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide.
What is the SMILES notation for N-[(2R)-3-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylpropyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide?
The canonical SMILES for N-[(2R)-3-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylpropyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide is C[C@@](O)(CNC(=O)c1ccc(S(=O)(=O)n2cncn2)cc1)Cn1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21.
What is the InChIKey of N-[(2R)-3-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylpropyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide?
The InChIKey is UPDZPKBTQPAZHQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H31F2N9O7S2/c1-27(41,13-32-24(39)17-3-5-20(6-4-17)47(44,45)38-16-30-15-33-38)14-37-23-18(11-21(22(28)29)25(37)40)12-31-26(35-23)34-19-7-9-36(10-8-19)46(2,42)43/h3-6,11-12,15-16,19,22,41H,7-10,13-14H2,1-2H3,(H,32,39)(H,31,34,35)/t27-/m1/s1.
What are the key properties of N-[(2R)-3-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylpropyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide?
N-[(2R)-3-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylpropyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide has a molecular weight of 695.73 g/mol, XLogP of 0.57, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylpropyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide is sourced from PubChem (CID 164925700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).