N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)quinoline-8-carboxamide

C29H32FN7O — CID 126739026

IUPACN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)quinoline-8-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CCc5nn(C)cc5C4)cnc23)C1
InChIInChI=1S/C29H32FN7O/c1-17-9-18(11-20(31)10-17)22-5-7-32-14-27(22)34-29(38)23-3-4-25(30)24-12-21(13-33-28(23)24)37-8-6-26-19(16-37)15-36(2)35-26/h3-5,7,12-15,17-18,20H,6,8-11,16,31H2,1-2H3,(H,34,38)/t17-,18+,20-/m0/s1
InChIKeyPYQDBHAYKBWMMO-NSHGMRRFSA-N
MW513.62 g/mol
LogP4.55
Rot. Bonds4

About N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)quinoline-8-carboxamide

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)quinoline-8-carboxamide (PubChem CID 126739026) has the molecular formula C29H32FN7O and a molecular weight of 513.62 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)quinoline-8-carboxamide
PubChem CID126739026
Molecular FormulaC29H32FN7O
Molecular Weight513.62 g/mol
Exact Mass513.27
IUPAC NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)quinoline-8-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CCc5nn(C)cc5C4)cnc23)C1
InChIInChI=1S/C29H32FN7O/c1-17-9-18(11-20(31)10-17)22-5-7-32-14-27(22)34-29(38)23-3-4-25(30)24-12-21(13-33-28(23)24)37-8-6-26-19(16-37)15-36(2)35-26/h3-5,7,12-15,17-18,20H,6,8-11,16,31H2,1-2H3,(H,34,38)/t17-,18+,20-/m0/s1
InChIKeyPYQDBHAYKBWMMO-NSHGMRRFSA-N
XLogP4.55
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)quinoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)quinoline-8-carboxamide?
The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)quinoline-8-carboxamide (CID 126739026) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)quinoline-8-carboxamide.
What is the SMILES notation for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)quinoline-8-carboxamide?
The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)quinoline-8-carboxamide is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CCc5nn(C)cc5C4)cnc23)C1.
What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)quinoline-8-carboxamide?
The InChIKey is PYQDBHAYKBWMMO-NSHGMRRFSA-N. The full InChI is InChI=1S/C29H32FN7O/c1-17-9-18(11-20(31)10-17)22-5-7-32-14-27(22)34-29(38)23-3-4-25(30)24-12-21(13-33-28(23)24)37-8-6-26-19(16-37)15-36(2)35-26/h3-5,7,12-15,17-18,20H,6,8-11,16,31H2,1-2H3,(H,34,38)/t17-,18+,20-/m0/s1.
What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)quinoline-8-carboxamide?
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)quinoline-8-carboxamide has a molecular weight of 513.62 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)quinoline-8-carboxamide is sourced from PubChem (CID 126739026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).