N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-3-(2-methylpyrrolidin-1-yl)quinoline-8-carboxamide

C27H32FN5O — CID 145287552

IUPACN-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-3-(2-methylpyrrolidin-1-yl)quinoline-8-carboxamide
SMILESCC1CC(N)CC(c2ccncc2NC(=O)c2ccc(F)c3cc(N4CCCC4C)cnc23)C1
InChIInChI=1S/C27H32FN5O/c1-16-10-18(12-19(29)11-16)21-7-8-30-15-25(21)32-27(34)22-5-6-24(28)23-13-20(14-31-26(22)23)33-9-3-4-17(33)2/h5-8,13-19H,3-4,9-12,29H2,1-2H3,(H,32,34)
InChIKeyOMLYGZQXWBKMKW-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.24
Rot. Bonds4

About N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-3-(2-methylpyrrolidin-1-yl)quinoline-8-carboxamide

N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-3-(2-methylpyrrolidin-1-yl)quinoline-8-carboxamide (PubChem CID 145287552) has the molecular formula C27H32FN5O and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-3-(2-methylpyrrolidin-1-yl)quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-3-(2-methylpyrrolidin-1-yl)quinoline-8-carboxamide
PubChem CID145287552
Molecular FormulaC27H32FN5O
Molecular Weight461.59 g/mol
Exact Mass461.26
IUPAC NameN-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-3-(2-methylpyrrolidin-1-yl)quinoline-8-carboxamide
SMILESCC1CC(N)CC(c2ccncc2NC(=O)c2ccc(F)c3cc(N4CCCC4C)cnc23)C1
InChIInChI=1S/C27H32FN5O/c1-16-10-18(12-19(29)11-16)21-7-8-30-15-25(21)32-27(34)22-5-6-24(28)23-13-20(14-31-26(22)23)33-9-3-4-17(33)2/h5-8,13-19H,3-4,9-12,29H2,1-2H3,(H,32,34)
InChIKeyOMLYGZQXWBKMKW-UHFFFAOYSA-N
XLogP5.24
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-3-(2-methylpyrrolidin-1-yl)quinoline-8-carboxamide?
The IUPAC name of N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-3-(2-methylpyrrolidin-1-yl)quinoline-8-carboxamide (CID 145287552) is N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-3-(2-methylpyrrolidin-1-yl)quinoline-8-carboxamide.
What is the SMILES notation for N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-3-(2-methylpyrrolidin-1-yl)quinoline-8-carboxamide?
The canonical SMILES for N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-3-(2-methylpyrrolidin-1-yl)quinoline-8-carboxamide is CC1CC(N)CC(c2ccncc2NC(=O)c2ccc(F)c3cc(N4CCCC4C)cnc23)C1.
What is the InChIKey of N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-3-(2-methylpyrrolidin-1-yl)quinoline-8-carboxamide?
The InChIKey is OMLYGZQXWBKMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O/c1-16-10-18(12-19(29)11-16)21-7-8-30-15-25(21)32-27(34)22-5-6-24(28)23-13-20(14-31-26(22)23)33-9-3-4-17(33)2/h5-8,13-19H,3-4,9-12,29H2,1-2H3,(H,32,34).
What are the key properties of N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-3-(2-methylpyrrolidin-1-yl)quinoline-8-carboxamide?
N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-3-(2-methylpyrrolidin-1-yl)quinoline-8-carboxamide has a molecular weight of 461.59 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-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-3-(2-methylpyrrolidin-1-yl)quinoline-8-carboxamide is sourced from PubChem (CID 145287552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).