1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]methyl]cyclopentane-1-carbonitrile

C33H29F4N7O — CID 166556323

IUPAC1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]methyl]cyclopentane-1-carbonitrile
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(-c2nc3cc(CNCC4(C#N)CCCC4)cc(C(F)(F)F)c3o2)nc(C2CC2)c1
InChIInChI=1S/C33H29F4N7O/c1-44-18-40-43-30(44)24-14-22(34)6-7-23(24)21-12-26(20-4-5-20)41-28(13-21)31-42-27-11-19(10-25(29(27)45-31)33(35,36)37)15-39-17-32(16-38)8-2-3-9-32/h6-7,10-14,18,20,39H,2-5,8-9,15,17H2,1H3
InChIKeyNVHQLTPVFVXEMX-UHFFFAOYSA-N
MW615.64 g/mol
LogP7.56
Rot. Bonds8

About 1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]methyl]cyclopentane-1-carbonitrile

1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]methyl]cyclopentane-1-carbonitrile (PubChem CID 166556323) has the molecular formula C33H29F4N7O and a molecular weight of 615.64 g/mol. Its IUPAC name is 1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]methyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]methyl]cyclopentane-1-carbonitrile
PubChem CID166556323
Molecular FormulaC33H29F4N7O
Molecular Weight615.64 g/mol
Exact Mass615.24
IUPAC Name1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]methyl]cyclopentane-1-carbonitrile
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(-c2nc3cc(CNCC4(C#N)CCCC4)cc(C(F)(F)F)c3o2)nc(C2CC2)c1
InChIInChI=1S/C33H29F4N7O/c1-44-18-40-43-30(44)24-14-22(34)6-7-23(24)21-12-26(20-4-5-20)41-28(13-21)31-42-27-11-19(10-25(29(27)45-31)33(35,36)37)15-39-17-32(16-38)8-2-3-9-32/h6-7,10-14,18,20,39H,2-5,8-9,15,17H2,1H3
InChIKeyNVHQLTPVFVXEMX-UHFFFAOYSA-N
XLogP7.56
TPSA105.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.64
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]methyl]cyclopentane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]methyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]methyl]cyclopentane-1-carbonitrile (CID 166556323) is 1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]methyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]methyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]methyl]cyclopentane-1-carbonitrile is Cn1cnnc1-c1cc(F)ccc1-c1cc(-c2nc3cc(CNCC4(C#N)CCCC4)cc(C(F)(F)F)c3o2)nc(C2CC2)c1.
What is the InChIKey of 1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]methyl]cyclopentane-1-carbonitrile?
The InChIKey is NVHQLTPVFVXEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F4N7O/c1-44-18-40-43-30(44)24-14-22(34)6-7-23(24)21-12-26(20-4-5-20)41-28(13-21)31-42-27-11-19(10-25(29(27)45-31)33(35,36)37)15-39-17-32(16-38)8-2-3-9-32/h6-7,10-14,18,20,39H,2-5,8-9,15,17H2,1H3.
What are the key properties of 1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]methyl]cyclopentane-1-carbonitrile?
1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]methyl]cyclopentane-1-carbonitrile has a molecular weight of 615.64 g/mol, XLogP of 7.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]methyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 166556323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).