4-[[8-[(2,2-difluorocyclopentyl)amino]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfonamide

C19H24F5N7O2S — CID 170235838

IUPAC4-[[8-[(2,2-difluorocyclopentyl)amino]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfonamide
SMILESCNS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)(F)F)nc(NC4CCCC4(F)F)c3n2)CC1
InChIInChI=1S/C19H24F5N7O2S/c1-25-34(32,33)31-7-4-12(5-8-31)27-17-26-10-11-9-14(19(22,23)24)29-16(15(11)30-17)28-13-3-2-6-18(13,20)21/h9-10,12-13,25H,2-8H2,1H3,(H,28,29)(H,26,27,30)
InChIKeyYTUIBXKJBZYGJB-UHFFFAOYSA-N
MW509.51 g/mol
LogP2.98
Rot. Bonds6

About 4-[[8-[(2,2-difluorocyclopentyl)amino]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfonamide

4-[[8-[(2,2-difluorocyclopentyl)amino]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfonamide (PubChem CID 170235838) has the molecular formula C19H24F5N7O2S and a molecular weight of 509.51 g/mol. Its IUPAC name is 4-[[8-[(2,2-difluorocyclopentyl)amino]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[[8-[(2,2-difluorocyclopentyl)amino]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfonamide
PubChem CID170235838
Molecular FormulaC19H24F5N7O2S
Molecular Weight509.51 g/mol
Exact Mass509.16
IUPAC Name4-[[8-[(2,2-difluorocyclopentyl)amino]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfonamide
SMILESCNS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)(F)F)nc(NC4CCCC4(F)F)c3n2)CC1
InChIInChI=1S/C19H24F5N7O2S/c1-25-34(32,33)31-7-4-12(5-8-31)27-17-26-10-11-9-14(19(22,23)24)29-16(15(11)30-17)28-13-3-2-6-18(13,20)21/h9-10,12-13,25H,2-8H2,1H3,(H,28,29)(H,26,27,30)
InChIKeyYTUIBXKJBZYGJB-UHFFFAOYSA-N
XLogP2.98
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[8-[(2,2-difluorocyclopentyl)amino]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfonamide with MolForge

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Related Compounds

cis-(1R,2R)-2-[[6-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylcyclopentan-1-ol
CID 169076020
4-N-(2,2-difluorocyclopentyl)-2-N-[1-(4-piperidin-4-ylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 176586748
8-N-[(1R)-2,2-difluorocyclopentyl]-6-(1-fluoroethyl)-2-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 170234582
tert-butyl (3R,4S)-4-[[8-[[(1S)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate
CID 169429065
cis-(1R,2R)-2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-1-methylcyclopentan-1-ol
CID 134253044
CID 174093131
CID 174093131
(E)-4-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]but-3-en-2-one
CID 163795284
4-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]but-3-en-2-one
CID 163692438
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
N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine
CID 171468969
6-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-8-[6-(oxetan-3-yl)-6-azaspiro[3.4]octan-2-yl]quinazolin-2-amine
CID 170740020
4-N-cyclopentyl-2-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 170444300

Frequently Asked Questions

What is the IUPAC name of 4-[[8-[(2,2-difluorocyclopentyl)amino]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfonamide?
The IUPAC name of 4-[[8-[(2,2-difluorocyclopentyl)amino]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfonamide (CID 170235838) is 4-[[8-[(2,2-difluorocyclopentyl)amino]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfonamide.
What is the SMILES notation for 4-[[8-[(2,2-difluorocyclopentyl)amino]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfonamide?
The canonical SMILES for 4-[[8-[(2,2-difluorocyclopentyl)amino]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfonamide is CNS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)(F)F)nc(NC4CCCC4(F)F)c3n2)CC1.
What is the InChIKey of 4-[[8-[(2,2-difluorocyclopentyl)amino]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfonamide?
The InChIKey is YTUIBXKJBZYGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F5N7O2S/c1-25-34(32,33)31-7-4-12(5-8-31)27-17-26-10-11-9-14(19(22,23)24)29-16(15(11)30-17)28-13-3-2-6-18(13,20)21/h9-10,12-13,25H,2-8H2,1H3,(H,28,29)(H,26,27,30).
What are the key properties of 4-[[8-[(2,2-difluorocyclopentyl)amino]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfonamide?
4-[[8-[(2,2-difluorocyclopentyl)amino]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfonamide has a molecular weight of 509.51 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[(2,2-difluorocyclopentyl)amino]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfonamide is sourced from PubChem (CID 170235838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).