N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoroquinoline-8-carboxamide

C28H32FN5O — CID 126738950

IUPACN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoroquinoline-8-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CC5CCC4C5)cnc23)C1
InChIInChI=1S/C28H32FN5O/c1-16-8-18(11-19(30)9-16)22-6-7-31-14-26(22)33-28(35)23-4-5-25(29)24-12-21(13-32-27(23)24)34-15-17-2-3-20(34)10-17/h4-7,12-14,16-20H,2-3,8-11,15,30H2,1H3,(H,33,35)/t16-,17?,18+,19-,20?/m0/s1
InChIKeyRPSCOFOVMFYMSB-DNZZQQBISA-N
MW473.60 g/mol
LogP5.24
Rot. Bonds4

About N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoroquinoline-8-carboxamide

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoroquinoline-8-carboxamide (PubChem CID 126738950) has the molecular formula C28H32FN5O and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoroquinoline-8-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoroquinoline-8-carboxamide
PubChem CID126738950
Molecular FormulaC28H32FN5O
Molecular Weight473.60 g/mol
Exact Mass473.26
IUPAC NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoroquinoline-8-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CC5CCC4C5)cnc23)C1
InChIInChI=1S/C28H32FN5O/c1-16-8-18(11-19(30)9-16)22-6-7-31-14-26(22)33-28(35)23-4-5-25(29)24-12-21(13-32-27(23)24)34-15-17-2-3-20(34)10-17/h4-7,12-14,16-20H,2-3,8-11,15,30H2,1H3,(H,33,35)/t16-,17?,18+,19-,20?/m0/s1
InChIKeyRPSCOFOVMFYMSB-DNZZQQBISA-N
XLogP5.24
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoroquinoline-8-carboxamide with MolForge

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Related Compounds

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-methylazetidin-1-yl)quinoline-8-carboxamide
CID 126739157
N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-3-(2-methylpyrrolidin-1-yl)quinoline-8-carboxamide
CID 145287552
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-fluoroazetidin-1-yl)quinoline-8-carboxamide
CID 126739008
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R)-3-methylpiperidin-1-yl]quinoline-8-carboxamide
CID 126739028
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2,6-dimethylmorpholin-4-yl)-5-fluoroquinoline-8-carboxamide
CID 126738932
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[2-(difluoromethyl)piperidin-1-yl]-5-fluoroquinoline-8-carboxamide
CID 126739081
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-methoxypyrrolidin-1-yl)quinoline-8-carboxamide
CID 126738943
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3S)-3-methoxypyrrolidin-1-yl]quinoline-8-carboxamide
CID 126739125
3-amino-N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoroquinoline-8-carboxamide
CID 126757738
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-oxopyrrolidin-1-yl)quinoline-8-carboxamide
CID 126738954
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-methoxy-2-methylpyrrolidin-1-yl)quinoline-8-carboxamide
CID 162453710
methyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]-1,4-diazepane-1-carboxylate
CID 126738979

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoroquinoline-8-carboxamide?
The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoroquinoline-8-carboxamide (CID 126738950) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoroquinoline-8-carboxamide.
What is the SMILES notation for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoroquinoline-8-carboxamide?
The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoroquinoline-8-carboxamide is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CC5CCC4C5)cnc23)C1.
What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoroquinoline-8-carboxamide?
The InChIKey is RPSCOFOVMFYMSB-DNZZQQBISA-N. The full InChI is InChI=1S/C28H32FN5O/c1-16-8-18(11-19(30)9-16)22-6-7-31-14-26(22)33-28(35)23-4-5-25(29)24-12-21(13-32-27(23)24)34-15-17-2-3-20(34)10-17/h4-7,12-14,16-20H,2-3,8-11,15,30H2,1H3,(H,33,35)/t16-,17?,18+,19-,20?/m0/s1.
What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoroquinoline-8-carboxamide?
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoroquinoline-8-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoroquinoline-8-carboxamide is sourced from PubChem (CID 126738950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).