2-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one

C25H28ClF2N5O5S — CID 167214409

IUPAC2-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@@]1(O)CCC[C@H]1n1c(=O)c(OC(F)F)cc2cnc(NC3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc21
InChIInChI=1S/C25H28ClF2N5O5S/c1-25(35)10-2-3-20(25)33-21-15(13-19(22(33)34)38-23(27)28)14-29-24(31-21)30-17-8-11-32(12-9-17)39(36,37)18-6-4-16(26)5-7-18/h4-7,13-14,17,20,23,35H,2-3,8-12H2,1H3,(H,29,30,31)/t20-,25-/m1/s1
InChIKeyCEGKJTLMXDRYCD-CJFMBICVSA-N
MW584.05 g/mol
LogP3.79
Rot. Bonds7

About 2-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one

2-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 167214409) has the molecular formula C25H28ClF2N5O5S and a molecular weight of 584.05 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID167214409
Molecular FormulaC25H28ClF2N5O5S
Molecular Weight584.05 g/mol
Exact Mass583.15
IUPAC Name2-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@@]1(O)CCC[C@H]1n1c(=O)c(OC(F)F)cc2cnc(NC3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc21
InChIInChI=1S/C25H28ClF2N5O5S/c1-25(35)10-2-3-20(25)33-21-15(13-19(22(33)34)38-23(27)28)14-29-24(31-21)30-17-8-11-32(12-9-17)39(36,37)18-6-4-16(26)5-7-18/h4-7,13-14,17,20,23,35H,2-3,8-12H2,1H3,(H,29,30,31)/t20-,25-/m1/s1
InChIKeyCEGKJTLMXDRYCD-CJFMBICVSA-N
XLogP3.79
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.05
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 167214431
6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(2-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 167214443
6-(difluoromethoxy)-2-[[1-(4-fluorocyclohexyl)sulfonylpiperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
CID 167214413
6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(4-methoxycyclohexyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 167214506
2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
CID 164581781
4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile
CID 164581640
2-[[1-[(E)-but-2-en-2-yl]sulfonylpiperidin-4-yl]amino]-6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
CID 166904025
CID 174093131
CID 174093131
6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(3-methylbut-2-enylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 166904044
6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 167214138
4-[(2R,3R)-3-[6-(2,2-difluoroethoxy)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylcyclopentyl]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 167214610
3-[4-[2-[4-[4-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]ethoxy]phenyl]piperidine-2,6-dione
CID 176886063

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one (CID 167214409) is 2-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one is C[C@@]1(O)CCC[C@H]1n1c(=O)c(OC(F)F)cc2cnc(NC3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc21.
What is the InChIKey of 2-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is CEGKJTLMXDRYCD-CJFMBICVSA-N. The full InChI is InChI=1S/C25H28ClF2N5O5S/c1-25(35)10-2-3-20(25)33-21-15(13-19(22(33)34)38-23(27)28)14-29-24(31-21)30-17-8-11-32(12-9-17)39(36,37)18-6-4-16(26)5-7-18/h4-7,13-14,17,20,23,35H,2-3,8-12H2,1H3,(H,29,30,31)/t20-,25-/m1/s1.
What are the key properties of 2-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?
2-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 584.05 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 167214409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).