N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(4-hydroxypiperidin-1-yl)quinoline-8-carboxamide

C27H32FN5O2 — CID 126739063

IUPACN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(4-hydroxypiperidin-1-yl)quinoline-8-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CCC(O)CC4)cnc23)C1
InChIInChI=1S/C27H32FN5O2/c1-16-10-17(12-18(29)11-16)21-4-7-30-15-25(21)32-27(35)22-2-3-24(28)23-13-19(14-31-26(22)23)33-8-5-20(34)6-9-33/h2-4,7,13-18,20,34H,5-6,8-12,29H2,1H3,(H,32,35)/t16-,17+,18-/m0/s1
InChIKeyIHQSCPRGXMGVFT-KSZLIROESA-N
MW477.58 g/mol
LogP4.21
Rot. Bonds4

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

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(4-hydroxypiperidin-1-yl)quinoline-8-carboxamide (PubChem CID 126739063) has the molecular formula C27H32FN5O2 and a molecular weight of 477.58 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(4-hydroxypiperidin-1-yl)quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(4-hydroxypiperidin-1-yl)quinoline-8-carboxamide
PubChem CID126739063
Molecular FormulaC27H32FN5O2
Molecular Weight477.58 g/mol
Exact Mass477.25
IUPAC NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(4-hydroxypiperidin-1-yl)quinoline-8-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CCC(O)CC4)cnc23)C1
InChIInChI=1S/C27H32FN5O2/c1-16-10-17(12-18(29)11-16)21-4-7-30-15-25(21)32-27(35)22-2-3-24(28)23-13-19(14-31-26(22)23)33-8-5-20(34)6-9-33/h2-4,7,13-18,20,34H,5-6,8-12,29H2,1H3,(H,32,35)/t16-,17+,18-/m0/s1
InChIKeyIHQSCPRGXMGVFT-KSZLIROESA-N
XLogP4.21
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.21
H-Bond Donors ≤ 53
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]-5-fluoro-3-(4-hydroxypiperidin-1-yl)quinoline-8-carboxamide?
The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(4-hydroxypiperidin-1-yl)quinoline-8-carboxamide (CID 126739063) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(4-hydroxypiperidin-1-yl)quinoline-8-carboxamide.
What is the SMILES notation for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(4-hydroxypiperidin-1-yl)quinoline-8-carboxamide?
The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(4-hydroxypiperidin-1-yl)quinoline-8-carboxamide is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CCC(O)CC4)cnc23)C1.
What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(4-hydroxypiperidin-1-yl)quinoline-8-carboxamide?
The InChIKey is IHQSCPRGXMGVFT-KSZLIROESA-N. The full InChI is InChI=1S/C27H32FN5O2/c1-16-10-17(12-18(29)11-16)21-4-7-30-15-25(21)32-27(35)22-2-3-24(28)23-13-19(14-31-26(22)23)33-8-5-20(34)6-9-33/h2-4,7,13-18,20,34H,5-6,8-12,29H2,1H3,(H,32,35)/t16-,17+,18-/m0/s1.
What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(4-hydroxypiperidin-1-yl)quinoline-8-carboxamide?
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(4-hydroxypiperidin-1-yl)quinoline-8-carboxamide has a molecular weight of 477.58 g/mol, XLogP of 4.21, 4 rotatable bonds, 3 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]-5-fluoro-3-(4-hydroxypiperidin-1-yl)quinoline-8-carboxamide is sourced from PubChem (CID 126739063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).