4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoic acid

C29H27F3N6O6 — CID 138694298

IUPAC4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoic acid
SMILESCC(C)(C)OC(=O)N(CC1CC1)c1cc(-c2nc(C(=O)Nc3cn(-c4ccc(C(=O)O)c(F)c4)nc3C(F)F)co2)ccn1
InChIInChI=1S/C29H27F3N6O6/c1-29(2,3)44-28(42)37(12-15-4-5-15)22-10-16(8-9-33-22)26-35-21(14-43-26)25(39)34-20-13-38(36-23(20)24(31)32)17-6-7-18(27(40)41)19(30)11-17/h6-11,13-15,24H,4-5,12H2,1-3H3,(H,34,39)(H,40,41)
InChIKeyIOGXIWCJGPKTSK-UHFFFAOYSA-N
MW612.57 g/mol
LogP6.10
Rot. Bonds9

About 4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoic acid

4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoic acid (PubChem CID 138694298) has the molecular formula C29H27F3N6O6 and a molecular weight of 612.57 g/mol. Its IUPAC name is 4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoic acid
PubChem CID138694298
Molecular FormulaC29H27F3N6O6
Molecular Weight612.57 g/mol
Exact Mass612.19
IUPAC Name4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoic acid
SMILESCC(C)(C)OC(=O)N(CC1CC1)c1cc(-c2nc(C(=O)Nc3cn(-c4ccc(C(=O)O)c(F)c4)nc3C(F)F)co2)ccn1
InChIInChI=1S/C29H27F3N6O6/c1-29(2,3)44-28(42)37(12-15-4-5-15)22-10-16(8-9-33-22)26-35-21(14-43-26)25(39)34-20-13-38(36-23(20)24(31)32)17-6-7-18(27(40)41)19(30)11-17/h6-11,13-15,24H,4-5,12H2,1-3H3,(H,34,39)(H,40,41)
InChIKeyIOGXIWCJGPKTSK-UHFFFAOYSA-N
XLogP6.10
TPSA152.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.57
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoic acid (CID 138694298) is 4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoic acid is CC(C)(C)OC(=O)N(CC1CC1)c1cc(-c2nc(C(=O)Nc3cn(-c4ccc(C(=O)O)c(F)c4)nc3C(F)F)co2)ccn1.
What is the InChIKey of 4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoic acid?
The InChIKey is IOGXIWCJGPKTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O6/c1-29(2,3)44-28(42)37(12-15-4-5-15)22-10-16(8-9-33-22)26-35-21(14-43-26)25(39)34-20-13-38(36-23(20)24(31)32)17-6-7-18(27(40)41)19(30)11-17/h6-11,13-15,24H,4-5,12H2,1-3H3,(H,34,39)(H,40,41).
What are the key properties of 4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoic acid?
4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoic acid has a molecular weight of 612.57 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 138694298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).