3,3,3-trifluoro-N-[2-fluoro-4-[2-[(1-methylpiperidin-4-yl)amino]-7-oxo-8-propan-2-yl-4H-pyrido[2,3-d]pyrimidin-6-ylidene]cyclohexa-1,5-dien-1-yl]propane-1-sulfonamide

C25H32F4N6O3S — CID 171929805

IUPAC3,3,3-trifluoro-N-[2-fluoro-4-[2-[(1-methylpiperidin-4-yl)amino]-7-oxo-8-propan-2-yl-4H-pyrido[2,3-d]pyrimidin-6-ylidene]cyclohexa-1,5-dien-1-yl]propane-1-sulfonamide
SMILESCC(C)n1c2c(cc(=C3C=CC(NS(=O)(=O)CCC(F)(F)F)=C(F)C3)c1=O)CN=C(NC1CCN(C)CC1)N=2
InChIInChI=1S/C25H32F4N6O3S/c1-15(2)35-22-17(14-30-24(32-22)31-18-6-9-34(3)10-7-18)12-19(23(35)36)16-4-5-21(20(26)13-16)33-39(37,38)11-8-25(27,28)29/h4-5,12,15,18,33H,6-11,13-14H2,1-3H3,(H,30,31)
InChIKeyZVIWECDAZMIKMS-UHFFFAOYSA-N
MW572.63 g/mol
LogP1.77
Rot. Bonds6

About 3,3,3-trifluoro-N-[2-fluoro-4-[2-[(1-methylpiperidin-4-yl)amino]-7-oxo-8-propan-2-yl-4H-pyrido[2,3-d]pyrimidin-6-ylidene]cyclohexa-1,5-dien-1-yl]propane-1-sulfonamide

3,3,3-trifluoro-N-[2-fluoro-4-[2-[(1-methylpiperidin-4-yl)amino]-7-oxo-8-propan-2-yl-4H-pyrido[2,3-d]pyrimidin-6-ylidene]cyclohexa-1,5-dien-1-yl]propane-1-sulfonamide (PubChem CID 171929805) has the molecular formula C25H32F4N6O3S and a molecular weight of 572.63 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[2-fluoro-4-[2-[(1-methylpiperidin-4-yl)amino]-7-oxo-8-propan-2-yl-4H-pyrido[2,3-d]pyrimidin-6-ylidene]cyclohexa-1,5-dien-1-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[2-fluoro-4-[2-[(1-methylpiperidin-4-yl)amino]-7-oxo-8-propan-2-yl-4H-pyrido[2,3-d]pyrimidin-6-ylidene]cyclohexa-1,5-dien-1-yl]propane-1-sulfonamide
PubChem CID171929805
Molecular FormulaC25H32F4N6O3S
Molecular Weight572.63 g/mol
Exact Mass572.22
IUPAC Name3,3,3-trifluoro-N-[2-fluoro-4-[2-[(1-methylpiperidin-4-yl)amino]-7-oxo-8-propan-2-yl-4H-pyrido[2,3-d]pyrimidin-6-ylidene]cyclohexa-1,5-dien-1-yl]propane-1-sulfonamide
SMILESCC(C)n1c2c(cc(=C3C=CC(NS(=O)(=O)CCC(F)(F)F)=C(F)C3)c1=O)CN=C(NC1CCN(C)CC1)N=2
InChIInChI=1S/C25H32F4N6O3S/c1-15(2)35-22-17(14-30-24(32-22)31-18-6-9-34(3)10-7-18)12-19(23(35)36)16-4-5-21(20(26)13-16)33-39(37,38)11-8-25(27,28)29/h4-5,12,15,18,33H,6-11,13-14H2,1-3H3,(H,30,31)
InChIKeyZVIWECDAZMIKMS-UHFFFAOYSA-N
XLogP1.77
TPSA108.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.63
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3,3,3-trifluoro-N-[2-fluoro-4-[2-[(1-methylpiperidin-4-yl)amino]-7-oxo-8-propan-2-yl-4H-pyrido[2,3-d]pyrimidin-6-ylidene]cyclohexa-1,5-dien-1-yl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[2-fluoro-4-[2-[(1-methylpiperidin-4-yl)amino]-7-oxo-8-propan-2-yl-4H-pyrido[2,3-d]pyrimidin-6-ylidene]cyclohexa-1,5-dien-1-yl]propane-1-sulfonamide?
The IUPAC name of 3,3,3-trifluoro-N-[2-fluoro-4-[2-[(1-methylpiperidin-4-yl)amino]-7-oxo-8-propan-2-yl-4H-pyrido[2,3-d]pyrimidin-6-ylidene]cyclohexa-1,5-dien-1-yl]propane-1-sulfonamide (CID 171929805) is 3,3,3-trifluoro-N-[2-fluoro-4-[2-[(1-methylpiperidin-4-yl)amino]-7-oxo-8-propan-2-yl-4H-pyrido[2,3-d]pyrimidin-6-ylidene]cyclohexa-1,5-dien-1-yl]propane-1-sulfonamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[2-fluoro-4-[2-[(1-methylpiperidin-4-yl)amino]-7-oxo-8-propan-2-yl-4H-pyrido[2,3-d]pyrimidin-6-ylidene]cyclohexa-1,5-dien-1-yl]propane-1-sulfonamide?
The canonical SMILES for 3,3,3-trifluoro-N-[2-fluoro-4-[2-[(1-methylpiperidin-4-yl)amino]-7-oxo-8-propan-2-yl-4H-pyrido[2,3-d]pyrimidin-6-ylidene]cyclohexa-1,5-dien-1-yl]propane-1-sulfonamide is CC(C)n1c2c(cc(=C3C=CC(NS(=O)(=O)CCC(F)(F)F)=C(F)C3)c1=O)CN=C(NC1CCN(C)CC1)N=2.
What is the InChIKey of 3,3,3-trifluoro-N-[2-fluoro-4-[2-[(1-methylpiperidin-4-yl)amino]-7-oxo-8-propan-2-yl-4H-pyrido[2,3-d]pyrimidin-6-ylidene]cyclohexa-1,5-dien-1-yl]propane-1-sulfonamide?
The InChIKey is ZVIWECDAZMIKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F4N6O3S/c1-15(2)35-22-17(14-30-24(32-22)31-18-6-9-34(3)10-7-18)12-19(23(35)36)16-4-5-21(20(26)13-16)33-39(37,38)11-8-25(27,28)29/h4-5,12,15,18,33H,6-11,13-14H2,1-3H3,(H,30,31).
What are the key properties of 3,3,3-trifluoro-N-[2-fluoro-4-[2-[(1-methylpiperidin-4-yl)amino]-7-oxo-8-propan-2-yl-4H-pyrido[2,3-d]pyrimidin-6-ylidene]cyclohexa-1,5-dien-1-yl]propane-1-sulfonamide?
3,3,3-trifluoro-N-[2-fluoro-4-[2-[(1-methylpiperidin-4-yl)amino]-7-oxo-8-propan-2-yl-4H-pyrido[2,3-d]pyrimidin-6-ylidene]cyclohexa-1,5-dien-1-yl]propane-1-sulfonamide has a molecular weight of 572.63 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[2-fluoro-4-[2-[(1-methylpiperidin-4-yl)amino]-7-oxo-8-propan-2-yl-4H-pyrido[2,3-d]pyrimidin-6-ylidene]cyclohexa-1,5-dien-1-yl]propane-1-sulfonamide is sourced from PubChem (CID 171929805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).