2-[1-[[4-[5-(1,1-difluoroethyl)-2-(1H-1,2,4-triazol-5-yl)phenyl]-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-2-pyridinyl]amino]cyclopropyl]acetonitrile

C32H30F5N7O — CID 171515593

IUPAC2-[1-[[4-[5-(1,1-difluoroethyl)-2-(1H-1,2,4-triazol-5-yl)phenyl]-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-2-pyridinyl]amino]cyclopropyl]acetonitrile
SMILESCCc1cc(C=O)c(CN(C)c2cc(-c3cc(C(C)(F)F)ccc3-c3ncn[nH]3)cc(NC3(CC#N)CC3)n2)c(C(F)(F)F)c1
InChIInChI=1S/C32H30F5N7O/c1-4-19-11-21(17-45)25(26(12-19)32(35,36)37)16-44(3)28-14-20(13-27(41-28)42-31(7-8-31)9-10-38)24-15-22(30(2,33)34)5-6-23(24)29-39-18-40-43-29/h5-6,11-15,17-18H,4,7-9,16H2,1-3H3,(H,41,42)(H,39,40,43)
InChIKeyPMKCNLMVVCDBSA-UHFFFAOYSA-N
MW623.63 g/mol
LogP7.53
Rot. Bonds11

About 2-[1-[[4-[5-(1,1-difluoroethyl)-2-(1H-1,2,4-triazol-5-yl)phenyl]-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-2-pyridinyl]amino]cyclopropyl]acetonitrile

2-[1-[[4-[5-(1,1-difluoroethyl)-2-(1H-1,2,4-triazol-5-yl)phenyl]-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-2-pyridinyl]amino]cyclopropyl]acetonitrile (PubChem CID 171515593) has the molecular formula C32H30F5N7O and a molecular weight of 623.63 g/mol. Its IUPAC name is 2-[1-[[4-[5-(1,1-difluoroethyl)-2-(1H-1,2,4-triazol-5-yl)phenyl]-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-2-pyridinyl]amino]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[4-[5-(1,1-difluoroethyl)-2-(1H-1,2,4-triazol-5-yl)phenyl]-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-2-pyridinyl]amino]cyclopropyl]acetonitrile
PubChem CID171515593
Molecular FormulaC32H30F5N7O
Molecular Weight623.63 g/mol
Exact Mass623.24
IUPAC Name2-[1-[[4-[5-(1,1-difluoroethyl)-2-(1H-1,2,4-triazol-5-yl)phenyl]-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-2-pyridinyl]amino]cyclopropyl]acetonitrile
SMILESCCc1cc(C=O)c(CN(C)c2cc(-c3cc(C(C)(F)F)ccc3-c3ncn[nH]3)cc(NC3(CC#N)CC3)n2)c(C(F)(F)F)c1
InChIInChI=1S/C32H30F5N7O/c1-4-19-11-21(17-45)25(26(12-19)32(35,36)37)16-44(3)28-14-20(13-27(41-28)42-31(7-8-31)9-10-38)24-15-22(30(2,33)34)5-6-23(24)29-39-18-40-43-29/h5-6,11-15,17-18H,4,7-9,16H2,1-3H3,(H,41,42)(H,39,40,43)
InChIKeyPMKCNLMVVCDBSA-UHFFFAOYSA-N
XLogP7.53
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.63
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[5-(1,1-difluoroethyl)-2-(1H-1,2,4-triazol-5-yl)phenyl]-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-2-pyridinyl]amino]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[[4-[5-(1,1-difluoroethyl)-2-(1H-1,2,4-triazol-5-yl)phenyl]-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-2-pyridinyl]amino]cyclopropyl]acetonitrile (CID 171515593) is 2-[1-[[4-[5-(1,1-difluoroethyl)-2-(1H-1,2,4-triazol-5-yl)phenyl]-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-2-pyridinyl]amino]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[[4-[5-(1,1-difluoroethyl)-2-(1H-1,2,4-triazol-5-yl)phenyl]-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-2-pyridinyl]amino]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[[4-[5-(1,1-difluoroethyl)-2-(1H-1,2,4-triazol-5-yl)phenyl]-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-2-pyridinyl]amino]cyclopropyl]acetonitrile is CCc1cc(C=O)c(CN(C)c2cc(-c3cc(C(C)(F)F)ccc3-c3ncn[nH]3)cc(NC3(CC#N)CC3)n2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[[4-[5-(1,1-difluoroethyl)-2-(1H-1,2,4-triazol-5-yl)phenyl]-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-2-pyridinyl]amino]cyclopropyl]acetonitrile?
The InChIKey is PMKCNLMVVCDBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F5N7O/c1-4-19-11-21(17-45)25(26(12-19)32(35,36)37)16-44(3)28-14-20(13-27(41-28)42-31(7-8-31)9-10-38)24-15-22(30(2,33)34)5-6-23(24)29-39-18-40-43-29/h5-6,11-15,17-18H,4,7-9,16H2,1-3H3,(H,41,42)(H,39,40,43).
What are the key properties of 2-[1-[[4-[5-(1,1-difluoroethyl)-2-(1H-1,2,4-triazol-5-yl)phenyl]-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-2-pyridinyl]amino]cyclopropyl]acetonitrile?
2-[1-[[4-[5-(1,1-difluoroethyl)-2-(1H-1,2,4-triazol-5-yl)phenyl]-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-2-pyridinyl]amino]cyclopropyl]acetonitrile has a molecular weight of 623.63 g/mol, XLogP of 7.53, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[5-(1,1-difluoroethyl)-2-(1H-1,2,4-triazol-5-yl)phenyl]-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-2-pyridinyl]amino]cyclopropyl]acetonitrile is sourced from PubChem (CID 171515593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).