6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[1-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]indol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

C27H29F2N9O5S2 — CID 164926074

IUPAC6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[1-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]indol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)c(=O)n(Cc4ccc5c(ccn5CCS(=O)(=O)n5cncn5)c4)c3n2)CC1
InChIInChI=1S/C27H29F2N9O5S2/c1-44(40,41)36-8-5-21(6-9-36)33-27-31-14-20-13-22(24(28)29)26(39)37(25(20)34-27)15-18-2-3-23-19(12-18)4-7-35(23)10-11-45(42,43)38-17-30-16-32-38/h2-4,7,12-14,16-17,21,24H,5-6,8-11,15H2,1H3,(H,31,33,34)
InChIKeyORBQAMDOGYPROM-UHFFFAOYSA-N
MW661.72 g/mol
LogP2.04
Rot. Bonds10

About 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[1-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]indol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[1-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]indol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164926074) has the molecular formula C27H29F2N9O5S2 and a molecular weight of 661.72 g/mol. Its IUPAC name is 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[1-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]indol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[1-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]indol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID164926074
Molecular FormulaC27H29F2N9O5S2
Molecular Weight661.72 g/mol
Exact Mass661.17
IUPAC Name6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[1-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]indol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)c(=O)n(Cc4ccc5c(ccn5CCS(=O)(=O)n5cncn5)c4)c3n2)CC1
InChIInChI=1S/C27H29F2N9O5S2/c1-44(40,41)36-8-5-21(6-9-36)33-27-31-14-20-13-22(24(28)29)26(39)37(25(20)34-27)15-18-2-3-23-19(12-18)4-7-35(23)10-11-45(42,43)38-17-30-16-32-38/h2-4,7,12-14,16-17,21,24H,5-6,8-11,15H2,1H3,(H,31,33,34)
InChIKeyORBQAMDOGYPROM-UHFFFAOYSA-N
XLogP2.04
TPSA166.97 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.72
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[1-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]indol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[3-(1,2,4-triazol-1-ylsulfonyl)propyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 164925711
6-(difluoromethyl)-8-[[4-[3-fluoro-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 164926200
6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]pyridazin-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 164925757
6-(difluoromethyl)-8-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 167189811
6-(difluoromethyl)-8-[2-hydroxy-2-(1,2,4-triazol-1-ylsulfonylmethyl)cyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 164925588
8-[[4-(5-bromo-1,3-oxazol-2-yl)phenyl]methyl]-6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;ethane
CID 164926269
8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 164926360
N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide
CID 164925944
2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]acetamide
CID 164925703
6-(2-chlorophenyl)-8-(2-fluoroethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 23551699
6-(1-fluoroethyl)-8-[(4R)-7-hydroxyspiro[2.4]heptan-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 170267728
8-(1-bicyclo[1.1.1]pentanyl)-6-(difluoromethyl)-2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 155458701

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[1-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]indol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[1-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]indol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 164926074) is 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[1-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]indol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[1-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]indol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[1-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]indol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is CS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)c(=O)n(Cc4ccc5c(ccn5CCS(=O)(=O)n5cncn5)c4)c3n2)CC1.
What is the InChIKey of 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[1-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]indol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ORBQAMDOGYPROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N9O5S2/c1-44(40,41)36-8-5-21(6-9-36)33-27-31-14-20-13-22(24(28)29)26(39)37(25(20)34-27)15-18-2-3-23-19(12-18)4-7-35(23)10-11-45(42,43)38-17-30-16-32-38/h2-4,7,12-14,16-17,21,24H,5-6,8-11,15H2,1H3,(H,31,33,34).
What are the key properties of 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[1-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]indol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?
6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[1-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]indol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 661.72 g/mol, XLogP of 2.04, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[1-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]indol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164926074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).