[(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate

C30H27FN8O3 — CID 140945258

IUPAC[(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@H](C)COC(=O)c3ccccc3)n2)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C30H27FN8O3/c1-18-13-23(31)22(14-26(18)38-15-25(32-17-38)20-11-12-20)29(40)34-27-10-6-9-24(33-27)28-35-36-37-39(28)19(2)16-42-30(41)21-7-4-3-5-8-21/h3-10,13-15,17,19-20H,11-12,16H2,1-2H3,(H,33,34,40)/t19-/m1/s1
InChIKeyFHGXBHAFUHBTLQ-LJQANCHMSA-N
MW566.60 g/mol
LogP4.92
Rot. Bonds9

About [(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate

[(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate (PubChem CID 140945258) has the molecular formula C30H27FN8O3 and a molecular weight of 566.60 g/mol. Its IUPAC name is [(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate
PubChem CID140945258
Molecular FormulaC30H27FN8O3
Molecular Weight566.60 g/mol
Exact Mass566.22
IUPAC Name[(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@H](C)COC(=O)c3ccccc3)n2)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C30H27FN8O3/c1-18-13-23(31)22(14-26(18)38-15-25(32-17-38)20-11-12-20)29(40)34-27-10-6-9-24(33-27)28-35-36-37-39(28)19(2)16-42-30(41)21-7-4-3-5-8-21/h3-10,13-15,17,19-20H,11-12,16H2,1-2H3,(H,33,34,40)/t19-/m1/s1
InChIKeyFHGXBHAFUHBTLQ-LJQANCHMSA-N
XLogP4.92
TPSA129.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.60
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate with MolForge

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Related Compounds

Selonsertib
CID 71245288
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide
CID 71245213
US11136324, Example 4
CID 137510767
US11040968, Example 003
CID 137511135
US10919911, Example 1
CID 139581177
US10919911, Example 2
CID 139581182
US10919911, Example 79
CID 139581321
US10919911, Example 43
CID 139581270
US10683279, Example 26a
CID 140945222
Methyl 3-[[3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoyl]amino]benzoate
CID 146293959
Methyl 3-[4-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]benzoate
CID 76325326
3-[4-[4-(4-Fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]benzoate;2-hydroxyethyl(trimethyl)azanium
CID 76336158

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate?
The IUPAC name of [(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate (CID 140945258) is [(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate.
What is the SMILES notation for [(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate?
The canonical SMILES for [(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate is Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@H](C)COC(=O)c3ccccc3)n2)cc1-n1cnc(C2CC2)c1.
What is the InChIKey of [(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate?
The InChIKey is FHGXBHAFUHBTLQ-LJQANCHMSA-N. The full InChI is InChI=1S/C30H27FN8O3/c1-18-13-23(31)22(14-26(18)38-15-25(32-17-38)20-11-12-20)29(40)34-27-10-6-9-24(33-27)28-35-36-37-39(28)19(2)16-42-30(41)21-7-4-3-5-8-21/h3-10,13-15,17,19-20H,11-12,16H2,1-2H3,(H,33,34,40)/t19-/m1/s1.
What are the key properties of [(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate?
[(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate has a molecular weight of 566.60 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate is sourced from PubChem (CID 140945258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).