8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]quinoline-2-carboxamide

C25H31FN6O2 — CID 71014186

IUPAC8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]quinoline-2-carboxamide
SMILESCn1cc(N2CCN(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)nc4c(F)cccc34)CC2)cn1
InChIInChI=1S/C25H31FN6O2/c1-30-16-18(14-27-30)32-11-9-31(10-12-32)15-17-13-22(28-24-19(17)5-4-6-20(24)26)25(34)29-21-7-2-3-8-23(21)33/h4-6,13-14,16,21,23,33H,2-3,7-12,15H2,1H3,(H,29,34)/t21-,23-/m0/s1
InChIKeyZFURKUDNQAPGMX-GMAHTHKFSA-N
MW466.56 g/mol
LogP2.46
Rot. Bonds5

About 8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]quinoline-2-carboxamide

8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]quinoline-2-carboxamide (PubChem CID 71014186) has the molecular formula C25H31FN6O2 and a molecular weight of 466.56 g/mol. Its IUPAC name is 8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]quinoline-2-carboxamide
PubChem CID71014186
Molecular FormulaC25H31FN6O2
Molecular Weight466.56 g/mol
Exact Mass466.25
IUPAC Name8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]quinoline-2-carboxamide
SMILESCn1cc(N2CCN(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)nc4c(F)cccc34)CC2)cn1
InChIInChI=1S/C25H31FN6O2/c1-30-16-18(14-27-30)32-11-9-31(10-12-32)15-17-13-22(28-24-19(17)5-4-6-20(24)26)25(34)29-21-7-2-3-8-23(21)33/h4-6,13-14,16,21,23,33H,2-3,7-12,15H2,1H3,(H,29,34)/t21-,23-/m0/s1
InChIKeyZFURKUDNQAPGMX-GMAHTHKFSA-N
XLogP2.46
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]quinoline-2-carboxamide?
The IUPAC name of 8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]quinoline-2-carboxamide (CID 71014186) is 8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]quinoline-2-carboxamide.
What is the SMILES notation for 8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]quinoline-2-carboxamide?
The canonical SMILES for 8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]quinoline-2-carboxamide is Cn1cc(N2CCN(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)nc4c(F)cccc34)CC2)cn1.
What is the InChIKey of 8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]quinoline-2-carboxamide?
The InChIKey is ZFURKUDNQAPGMX-GMAHTHKFSA-N. The full InChI is InChI=1S/C25H31FN6O2/c1-30-16-18(14-27-30)32-11-9-31(10-12-32)15-17-13-22(28-24-19(17)5-4-6-20(24)26)25(34)29-21-7-2-3-8-23(21)33/h4-6,13-14,16,21,23,33H,2-3,7-12,15H2,1H3,(H,29,34)/t21-,23-/m0/s1.
What are the key properties of 8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]quinoline-2-carboxamide?
8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]quinoline-2-carboxamide has a molecular weight of 466.56 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]quinoline-2-carboxamide is sourced from PubChem (CID 71014186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).