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

C27H29FN6O — CID 126739132

IUPACN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(1-ethylpyrazol-4-yl)-5-fluoroquinoline-8-carboxamide
SMILESCCn1cc(-c2cnc3c(C(=O)Nc4cnccc4[C@@H]4C[C@H](C)C[C@H](N)C4)ccc(F)c3c2)cn1
InChIInChI=1S/C27H29FN6O/c1-3-34-15-19(13-32-34)18-11-23-24(28)5-4-22(26(23)31-12-18)27(35)33-25-14-30-7-6-21(25)17-8-16(2)9-20(29)10-17/h4-7,11-17,20H,3,8-10,29H2,1-2H3,(H,33,35)/t16-,17+,20-/m0/s1
InChIKeyPHGHDEVBUNJQES-QKLQHJQFSA-N
MW472.57 g/mol
LogP5.14
Rot. Bonds5

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

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(1-ethylpyrazol-4-yl)-5-fluoroquinoline-8-carboxamide (PubChem CID 126739132) 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-ethylpyrazol-4-yl)-5-fluoroquinoline-8-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(1-ethylpyrazol-4-yl)-5-fluoroquinoline-8-carboxamide
PubChem CID126739132
Molecular FormulaC27H29FN6O
Molecular Weight472.57 g/mol
Exact Mass472.24
IUPAC NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(1-ethylpyrazol-4-yl)-5-fluoroquinoline-8-carboxamide
SMILESCCn1cc(-c2cnc3c(C(=O)Nc4cnccc4[C@@H]4C[C@H](C)C[C@H](N)C4)ccc(F)c3c2)cn1
InChIInChI=1S/C27H29FN6O/c1-3-34-15-19(13-32-34)18-11-23-24(28)5-4-22(26(23)31-12-18)27(35)33-25-14-30-7-6-21(25)17-8-16(2)9-20(29)10-17/h4-7,11-17,20H,3,8-10,29H2,1-2H3,(H,33,35)/t16-,17+,20-/m0/s1
InChIKeyPHGHDEVBUNJQES-QKLQHJQFSA-N
XLogP5.14
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.14
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-ethylpyrazol-4-yl)-5-fluoroquinoline-8-carboxamide?
The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(1-ethylpyrazol-4-yl)-5-fluoroquinoline-8-carboxamide (CID 126739132) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(1-ethylpyrazol-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-ethylpyrazol-4-yl)-5-fluoroquinoline-8-carboxamide?
The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(1-ethylpyrazol-4-yl)-5-fluoroquinoline-8-carboxamide is CCn1cc(-c2cnc3c(C(=O)Nc4cnccc4[C@@H]4C[C@H](C)C[C@H](N)C4)ccc(F)c3c2)cn1.
What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(1-ethylpyrazol-4-yl)-5-fluoroquinoline-8-carboxamide?
The InChIKey is PHGHDEVBUNJQES-QKLQHJQFSA-N. The full InChI is InChI=1S/C27H29FN6O/c1-3-34-15-19(13-32-34)18-11-23-24(28)5-4-22(26(23)31-12-18)27(35)33-25-14-30-7-6-21(25)17-8-16(2)9-20(29)10-17/h4-7,11-17,20H,3,8-10,29H2,1-2H3,(H,33,35)/t16-,17+,20-/m0/s1.
What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(1-ethylpyrazol-4-yl)-5-fluoroquinoline-8-carboxamide?
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(1-ethylpyrazol-4-yl)-5-fluoroquinoline-8-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 5.14, 5 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-ethylpyrazol-4-yl)-5-fluoroquinoline-8-carboxamide is sourced from PubChem (CID 126739132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).