(5S)-5-(1,1-difluoroethyl)-4-[1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

C21H21F3N6O — CID 178042702

IUPAC(5S)-5-(1,1-difluoroethyl)-4-[1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
SMILESCC(F)(F)[C@H]1CC(=O)Nc2ncnc(-c3nn([C@H]4CCNC[C@H]4F)c4ccccc34)c21
InChIInChI=1S/C21H21F3N6O/c1-21(23,24)12-8-16(31)28-20-17(12)19(26-10-27-20)18-11-4-2-3-5-14(11)30(29-18)15-6-7-25-9-13(15)22/h2-5,10,12-13,15,25H,6-9H2,1H3,(H,26,27,28,31)/t12-,13+,15-/m0/s1
InChIKeyLJJMZKPIOGHWGD-GUTXKFCHSA-N
MW430.43 g/mol
LogP3.45
Rot. Bonds3

About (5S)-5-(1,1-difluoroethyl)-4-[1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

(5S)-5-(1,1-difluoroethyl)-4-[1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 178042702) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is (5S)-5-(1,1-difluoroethyl)-4-[1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name(5S)-5-(1,1-difluoroethyl)-4-[1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID178042702
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name(5S)-5-(1,1-difluoroethyl)-4-[1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
SMILESCC(F)(F)[C@H]1CC(=O)Nc2ncnc(-c3nn([C@H]4CCNC[C@H]4F)c4ccccc34)c21
InChIInChI=1S/C21H21F3N6O/c1-21(23,24)12-8-16(31)28-20-17(12)19(26-10-27-20)18-11-4-2-3-5-14(11)30(29-18)15-6-7-25-9-13(15)22/h2-5,10,12-13,15,25H,6-9H2,1H3,(H,26,27,28,31)/t12-,13+,15-/m0/s1
InChIKeyLJJMZKPIOGHWGD-GUTXKFCHSA-N
XLogP3.45
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5S)-5-(1,1-difluoroethyl)-4-[1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

(4R)-5-[6-fluoro-1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178043171
4-[1-[(3R,4R)-3-fluoropiperidin-4-yl]indazol-3-yl]-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one
CID 175818224
(4R)-5-[1-[(4S,5S)-5-fluoroazepan-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178042927
(4R)-5-[1-[(3R,4R)-4-fluoropyrrolidin-3-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178043046
3,3-dimethyl-4-[1-[(3S)-pyrrolidin-3-yl]indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-one;dihydrochloride
CID 166109008
(4R)-5-[1-(4-amino-4-methylcyclohexyl)indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178043158
(4R)-5-[1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178042895
tert-butyl (3R,4R)-3-(3-bromoindazol-1-yl)-4-fluoropyrrolidine-1-carboxylate
CID 178043156
4,5-dichloro-2-[(3R,4S)-3-fluoropiperidin-4-yl]pyridazin-3-one
CID 168964557
tert-butyl (3S,4R)-3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]piperidine-1-carboxylate
CID 178043187
(11R)-14-chloro-5-(3-fluoropiperidin-4-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 155387104
1-methyl-3-pyrrolidin-3-yl-2-(trifluoromethyl)indole
CID 84640689

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1,1-difluoroethyl)-4-[1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of (5S)-5-(1,1-difluoroethyl)-4-[1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (CID 178042702) is (5S)-5-(1,1-difluoroethyl)-4-[1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for (5S)-5-(1,1-difluoroethyl)-4-[1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for (5S)-5-(1,1-difluoroethyl)-4-[1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is CC(F)(F)[C@H]1CC(=O)Nc2ncnc(-c3nn([C@H]4CCNC[C@H]4F)c4ccccc34)c21.
What is the InChIKey of (5S)-5-(1,1-difluoroethyl)-4-[1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is LJJMZKPIOGHWGD-GUTXKFCHSA-N. The full InChI is InChI=1S/C21H21F3N6O/c1-21(23,24)12-8-16(31)28-20-17(12)19(26-10-27-20)18-11-4-2-3-5-14(11)30(29-18)15-6-7-25-9-13(15)22/h2-5,10,12-13,15,25H,6-9H2,1H3,(H,26,27,28,31)/t12-,13+,15-/m0/s1.
What are the key properties of (5S)-5-(1,1-difluoroethyl)-4-[1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
(5S)-5-(1,1-difluoroethyl)-4-[1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 430.43 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1,1-difluoroethyl)-4-[1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 178042702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).