N-[2-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-1-fluorocyclopropyl]methanesulfonamide

C24H25F5N6O3S — CID 178181212

IUPACN-[2-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-1-fluorocyclopropyl]methanesulfonamide
SMILESCCn1c(=O)c(-c2cc(F)c(C3CC3(F)NS(C)(=O)=O)c(F)c2F)cc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc21
InChIInChI=1S/C24H25F5N6O3S/c1-3-35-21-11(8-31-23(33-21)32-13-5-12(25)9-30-10-13)4-15(22(35)36)14-6-17(26)18(20(28)19(14)27)16-7-24(16,29)34-39(2,37)38/h4,6,8,12-13,16,30,34H,3,5,7,9-10H2,1-2H3,(H,31,32,33)/t12-,13-,16?,24?/m0/s1
InChIKeyPKMSVWFSLYHFMU-PCQLQAPXSA-N
MW572.56 g/mol
LogP2.71
Rot. Bonds7

About N-[2-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-1-fluorocyclopropyl]methanesulfonamide

N-[2-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-1-fluorocyclopropyl]methanesulfonamide (PubChem CID 178181212) has the molecular formula C24H25F5N6O3S and a molecular weight of 572.56 g/mol. Its IUPAC name is N-[2-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-1-fluorocyclopropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-1-fluorocyclopropyl]methanesulfonamide
PubChem CID178181212
Molecular FormulaC24H25F5N6O3S
Molecular Weight572.56 g/mol
Exact Mass572.16
IUPAC NameN-[2-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-1-fluorocyclopropyl]methanesulfonamide
SMILESCCn1c(=O)c(-c2cc(F)c(C3CC3(F)NS(C)(=O)=O)c(F)c2F)cc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc21
InChIInChI=1S/C24H25F5N6O3S/c1-3-35-21-11(8-31-23(33-21)32-13-5-12(25)9-30-10-13)4-15(22(35)36)14-6-17(26)18(20(28)19(14)27)16-7-24(16,29)34-39(2,37)38/h4,6,8,12-13,16,30,34H,3,5,7,9-10H2,1-2H3,(H,31,32,33)/t12-,13-,16?,24?/m0/s1
InChIKeyPKMSVWFSLYHFMU-PCQLQAPXSA-N
XLogP2.71
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.56
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-1-fluorocyclopropyl]methanesulfonamide?
The IUPAC name of N-[2-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-1-fluorocyclopropyl]methanesulfonamide (CID 178181212) is N-[2-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-1-fluorocyclopropyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-1-fluorocyclopropyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-1-fluorocyclopropyl]methanesulfonamide is CCn1c(=O)c(-c2cc(F)c(C3CC3(F)NS(C)(=O)=O)c(F)c2F)cc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc21.
What is the InChIKey of N-[2-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-1-fluorocyclopropyl]methanesulfonamide?
The InChIKey is PKMSVWFSLYHFMU-PCQLQAPXSA-N. The full InChI is InChI=1S/C24H25F5N6O3S/c1-3-35-21-11(8-31-23(33-21)32-13-5-12(25)9-30-10-13)4-15(22(35)36)14-6-17(26)18(20(28)19(14)27)16-7-24(16,29)34-39(2,37)38/h4,6,8,12-13,16,30,34H,3,5,7,9-10H2,1-2H3,(H,31,32,33)/t12-,13-,16?,24?/m0/s1.
What are the key properties of N-[2-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-1-fluorocyclopropyl]methanesulfonamide?
N-[2-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-1-fluorocyclopropyl]methanesulfonamide has a molecular weight of 572.56 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-1-fluorocyclopropyl]methanesulfonamide is sourced from PubChem (CID 178181212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).