(1S,2S,6R)-2-amino-6-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carbonitrile

C21H19FN8 — CID 175902407

IUPAC(1S,2S,6R)-2-amino-6-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESN#C[C@@H]1[C@H](n2c(-c3ccccc3F)nc3cnc(-c4ncn[nH]4)cc32)CCC[C@@H]1N
InChIInChI=1S/C21H19FN8/c22-14-5-2-1-4-12(14)21-28-17-10-25-16(20-26-11-27-29-20)8-19(17)30(21)18-7-3-6-15(24)13(18)9-23/h1-2,4-5,8,10-11,13,15,18H,3,6-7,24H2,(H,26,27,29)/t13-,15-,18+/m0/s1
InChIKeyJYBJMUDCSQVMKJ-DHSIGJKJSA-N
MW402.44 g/mol
LogP3.21
Rot. Bonds3

About (1S,2S,6R)-2-amino-6-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carbonitrile

(1S,2S,6R)-2-amino-6-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 175902407) has the molecular formula C21H19FN8 and a molecular weight of 402.44 g/mol. Its IUPAC name is (1S,2S,6R)-2-amino-6-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name(1S,2S,6R)-2-amino-6-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carbonitrile
PubChem CID175902407
Molecular FormulaC21H19FN8
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name(1S,2S,6R)-2-amino-6-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESN#C[C@@H]1[C@H](n2c(-c3ccccc3F)nc3cnc(-c4ncn[nH]4)cc32)CCC[C@@H]1N
InChIInChI=1S/C21H19FN8/c22-14-5-2-1-4-12(14)21-28-17-10-25-16(20-26-11-27-29-20)8-19(17)30(21)18-7-3-6-15(24)13(18)9-23/h1-2,4-5,8,10-11,13,15,18H,3,6-7,24H2,(H,26,27,29)/t13-,15-,18+/m0/s1
InChIKeyJYBJMUDCSQVMKJ-DHSIGJKJSA-N
XLogP3.21
TPSA122.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R)-2-amino-6-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The IUPAC name of (1S,2S,6R)-2-amino-6-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carbonitrile (CID 175902407) is (1S,2S,6R)-2-amino-6-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for (1S,2S,6R)-2-amino-6-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for (1S,2S,6R)-2-amino-6-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carbonitrile is N#C[C@@H]1[C@H](n2c(-c3ccccc3F)nc3cnc(-c4ncn[nH]4)cc32)CCC[C@@H]1N.
What is the InChIKey of (1S,2S,6R)-2-amino-6-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The InChIKey is JYBJMUDCSQVMKJ-DHSIGJKJSA-N. The full InChI is InChI=1S/C21H19FN8/c22-14-5-2-1-4-12(14)21-28-17-10-25-16(20-26-11-27-29-20)8-19(17)30(21)18-7-3-6-15(24)13(18)9-23/h1-2,4-5,8,10-11,13,15,18H,3,6-7,24H2,(H,26,27,29)/t13-,15-,18+/m0/s1.
What are the key properties of (1S,2S,6R)-2-amino-6-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
(1S,2S,6R)-2-amino-6-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 402.44 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R)-2-amino-6-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 175902407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).