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

C27H29FN6O — CID 126739010

IUPACN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-fluoroquinoline-8-carboxamide
SMILESCc1nn(C)cc1-c1cnc2c(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)ccc(F)c2c1
InChIInChI=1S/C27H29FN6O/c1-15-8-17(10-19(29)9-15)20-6-7-30-13-25(20)32-27(35)21-4-5-24(28)22-11-18(12-31-26(21)22)23-14-34(3)33-16(23)2/h4-7,11-15,17,19H,8-10,29H2,1-3H3,(H,32,35)/t15-,17+,19-/m0/s1
InChIKeyLXOXSOUDLJDKKC-WDYCEAGBSA-N
MW472.57 g/mol
LogP4.96
Rot. Bonds4

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

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-fluoroquinoline-8-carboxamide (PubChem CID 126739010) has the molecular formula C27H29FN6O and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-fluoroquinoline-8-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-fluoroquinoline-8-carboxamide
PubChem CID126739010
Molecular FormulaC27H29FN6O
Molecular Weight472.57 g/mol
Exact Mass472.24
IUPAC NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-fluoroquinoline-8-carboxamide
SMILESCc1nn(C)cc1-c1cnc2c(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)ccc(F)c2c1
InChIInChI=1S/C27H29FN6O/c1-15-8-17(10-19(29)9-15)20-6-7-30-13-25(20)32-27(35)21-4-5-24(28)22-11-18(12-31-26(21)22)23-14-34(3)33-16(23)2/h4-7,11-15,17,19H,8-10,29H2,1-3H3,(H,32,35)/t15-,17+,19-/m0/s1
InChIKeyLXOXSOUDLJDKKC-WDYCEAGBSA-N
XLogP4.96
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-fluoroquinoline-8-carboxamide?
The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-fluoroquinoline-8-carboxamide (CID 126739010) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-fluoroquinoline-8-carboxamide.
What is the SMILES notation for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-fluoroquinoline-8-carboxamide?
The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-fluoroquinoline-8-carboxamide is Cc1nn(C)cc1-c1cnc2c(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)ccc(F)c2c1.
What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-fluoroquinoline-8-carboxamide?
The InChIKey is LXOXSOUDLJDKKC-WDYCEAGBSA-N. The full InChI is InChI=1S/C27H29FN6O/c1-15-8-17(10-19(29)9-15)20-6-7-30-13-25(20)32-27(35)21-4-5-24(28)22-11-18(12-31-26(21)22)23-14-34(3)33-16(23)2/h4-7,11-15,17,19H,8-10,29H2,1-3H3,(H,32,35)/t15-,17+,19-/m0/s1.
What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-fluoroquinoline-8-carboxamide?
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-fluoroquinoline-8-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-fluoroquinoline-8-carboxamide is sourced from PubChem (CID 126739010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).