6,7-difluoro-2-[[(2S)-1-[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl]methylamino]quinoline-3-carbonitrile

C26H21F3N6O — CID 67090091

IUPAC6,7-difluoro-2-[[(2S)-1-[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl]methylamino]quinoline-3-carbonitrile
SMILESN#Cc1cc2cc(F)c(F)cc2nc1NC[C@@H]1CCCCN1C(=O)c1[nH]ncc1-c1ccc(F)cc1
InChIInChI=1S/C26H21F3N6O/c27-18-6-4-15(5-7-18)20-14-32-34-24(20)26(36)35-8-2-1-3-19(35)13-31-25-17(12-30)9-16-10-21(28)22(29)11-23(16)33-25/h4-7,9-11,14,19H,1-3,8,13H2,(H,31,33)(H,32,34)/t19-/m0/s1
InChIKeyMVLLSUGNLBVZJS-IBGZPJMESA-N
MW490.49 g/mol
LogP5.02
Rot. Bonds5

About 6,7-difluoro-2-[[(2S)-1-[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl]methylamino]quinoline-3-carbonitrile

6,7-difluoro-2-[[(2S)-1-[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl]methylamino]quinoline-3-carbonitrile (PubChem CID 67090091) has the molecular formula C26H21F3N6O and a molecular weight of 490.49 g/mol. Its IUPAC name is 6,7-difluoro-2-[[(2S)-1-[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl]methylamino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6,7-difluoro-2-[[(2S)-1-[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl]methylamino]quinoline-3-carbonitrile
PubChem CID67090091
Molecular FormulaC26H21F3N6O
Molecular Weight490.49 g/mol
Exact Mass490.17
IUPAC Name6,7-difluoro-2-[[(2S)-1-[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl]methylamino]quinoline-3-carbonitrile
SMILESN#Cc1cc2cc(F)c(F)cc2nc1NC[C@@H]1CCCCN1C(=O)c1[nH]ncc1-c1ccc(F)cc1
InChIInChI=1S/C26H21F3N6O/c27-18-6-4-15(5-7-18)20-14-32-34-24(20)26(36)35-8-2-1-3-19(35)13-31-25-17(12-30)9-16-10-21(28)22(29)11-23(16)33-25/h4-7,9-11,14,19H,1-3,8,13H2,(H,31,33)(H,32,34)/t19-/m0/s1
InChIKeyMVLLSUGNLBVZJS-IBGZPJMESA-N
XLogP5.02
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.49
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-2-[[(2S)-1-[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl]methylamino]quinoline-3-carbonitrile?
The IUPAC name of 6,7-difluoro-2-[[(2S)-1-[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl]methylamino]quinoline-3-carbonitrile (CID 67090091) is 6,7-difluoro-2-[[(2S)-1-[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl]methylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 6,7-difluoro-2-[[(2S)-1-[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl]methylamino]quinoline-3-carbonitrile?
The canonical SMILES for 6,7-difluoro-2-[[(2S)-1-[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl]methylamino]quinoline-3-carbonitrile is N#Cc1cc2cc(F)c(F)cc2nc1NC[C@@H]1CCCCN1C(=O)c1[nH]ncc1-c1ccc(F)cc1.
What is the InChIKey of 6,7-difluoro-2-[[(2S)-1-[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl]methylamino]quinoline-3-carbonitrile?
The InChIKey is MVLLSUGNLBVZJS-IBGZPJMESA-N. The full InChI is InChI=1S/C26H21F3N6O/c27-18-6-4-15(5-7-18)20-14-32-34-24(20)26(36)35-8-2-1-3-19(35)13-31-25-17(12-30)9-16-10-21(28)22(29)11-23(16)33-25/h4-7,9-11,14,19H,1-3,8,13H2,(H,31,33)(H,32,34)/t19-/m0/s1.
What are the key properties of 6,7-difluoro-2-[[(2S)-1-[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl]methylamino]quinoline-3-carbonitrile?
6,7-difluoro-2-[[(2S)-1-[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl]methylamino]quinoline-3-carbonitrile has a molecular weight of 490.49 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-2-[[(2S)-1-[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl]methylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 67090091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).