3,3,3-trifluoro-N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-2-pyridinyl]propane-1-sulfonamide

C23H27F4N7O3S — CID 154981134

IUPAC3,3,3-trifluoro-N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-2-pyridinyl]propane-1-sulfonamide
SMILESCC(C)n1c(=O)c(-c2ccc(NS(=O)(=O)CCC(F)(F)F)nc2)cc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc21
InChIInChI=1S/C23H27F4N7O3S/c1-13(2)34-20-15(10-30-22(32-20)31-17-8-16(24)11-28-12-17)7-18(21(34)35)14-3-4-19(29-9-14)33-38(36,37)6-5-23(25,26)27/h3-4,7,9-10,13,16-17,28H,5-6,8,11-12H2,1-2H3,(H,29,33)(H,30,31,32)/t16-,17-/m0/s1
InChIKeyWMEMVQJZYOQGJT-IRXDYDNUSA-N
MW557.57 g/mol
LogP3.24
Rot. Bonds8

About 3,3,3-trifluoro-N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-2-pyridinyl]propane-1-sulfonamide

3,3,3-trifluoro-N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-2-pyridinyl]propane-1-sulfonamide (PubChem CID 154981134) has the molecular formula C23H27F4N7O3S and a molecular weight of 557.57 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-2-pyridinyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-2-pyridinyl]propane-1-sulfonamide
PubChem CID154981134
Molecular FormulaC23H27F4N7O3S
Molecular Weight557.57 g/mol
Exact Mass557.18
IUPAC Name3,3,3-trifluoro-N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-2-pyridinyl]propane-1-sulfonamide
SMILESCC(C)n1c(=O)c(-c2ccc(NS(=O)(=O)CCC(F)(F)F)nc2)cc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc21
InChIInChI=1S/C23H27F4N7O3S/c1-13(2)34-20-15(10-30-22(32-20)31-17-8-16(24)11-28-12-17)7-18(21(34)35)14-3-4-19(29-9-14)33-38(36,37)6-5-23(25,26)27/h3-4,7,9-10,13,16-17,28H,5-6,8,11-12H2,1-2H3,(H,29,33)(H,30,31,32)/t16-,17-/m0/s1
InChIKeyWMEMVQJZYOQGJT-IRXDYDNUSA-N
XLogP3.24
TPSA130.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3,3,3-trifluoro-N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-2-pyridinyl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-2-pyridinyl]propane-1-sulfonamide?
The IUPAC name of 3,3,3-trifluoro-N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-2-pyridinyl]propane-1-sulfonamide (CID 154981134) is 3,3,3-trifluoro-N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-2-pyridinyl]propane-1-sulfonamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-2-pyridinyl]propane-1-sulfonamide?
The canonical SMILES for 3,3,3-trifluoro-N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-2-pyridinyl]propane-1-sulfonamide is CC(C)n1c(=O)c(-c2ccc(NS(=O)(=O)CCC(F)(F)F)nc2)cc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc21.
What is the InChIKey of 3,3,3-trifluoro-N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-2-pyridinyl]propane-1-sulfonamide?
The InChIKey is WMEMVQJZYOQGJT-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H27F4N7O3S/c1-13(2)34-20-15(10-30-22(32-20)31-17-8-16(24)11-28-12-17)7-18(21(34)35)14-3-4-19(29-9-14)33-38(36,37)6-5-23(25,26)27/h3-4,7,9-10,13,16-17,28H,5-6,8,11-12H2,1-2H3,(H,29,33)(H,30,31,32)/t16-,17-/m0/s1.
What are the key properties of 3,3,3-trifluoro-N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-2-pyridinyl]propane-1-sulfonamide?
3,3,3-trifluoro-N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-2-pyridinyl]propane-1-sulfonamide has a molecular weight of 557.57 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-2-pyridinyl]propane-1-sulfonamide is sourced from PubChem (CID 154981134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).