3-[4-[[2-[[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoic acid

C37H37ClFN5O6 — CID 24876481

IUPAC3-[4-[[2-[[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoic acid
SMILESCOc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2COc2cc(C)n(-c3cc(C(=O)O)ccc3C)c(=O)c2Cl)c1
InChIInChI=1S/C37H37ClFN5O6/c1-21-10-11-23(35(46)47)16-29(21)43-22(2)14-30(33(38)34(43)45)50-20-24-12-13-26(39)15-25(24)19-40-36(48)41-32-18-31(37(3,4)5)42-44(32)27-8-7-9-28(17-27)49-6/h7-18H,19-20H2,1-6H3,(H,46,47)(H2,40,41,48)
InChIKeyJBQPCQSVOFMKAC-UHFFFAOYSA-N
MW702.18 g/mol
LogP7.34
Rot. Bonds10

About 3-[4-[[2-[[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoic acid

3-[4-[[2-[[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoic acid (PubChem CID 24876481) has the molecular formula C37H37ClFN5O6 and a molecular weight of 702.18 g/mol. Its IUPAC name is 3-[4-[[2-[[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[4-[[2-[[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoic acid
PubChem CID24876481
Molecular FormulaC37H37ClFN5O6
Molecular Weight702.18 g/mol
Exact Mass701.24
IUPAC Name3-[4-[[2-[[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoic acid
SMILESCOc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2COc2cc(C)n(-c3cc(C(=O)O)ccc3C)c(=O)c2Cl)c1
InChIInChI=1S/C37H37ClFN5O6/c1-21-10-11-23(35(46)47)16-29(21)43-22(2)14-30(33(38)34(43)45)50-20-24-12-13-26(39)15-25(24)19-40-36(48)41-32-18-31(37(3,4)5)42-44(32)27-8-7-9-28(17-27)49-6/h7-18H,19-20H2,1-6H3,(H,46,47)(H2,40,41,48)
InChIKeyJBQPCQSVOFMKAC-UHFFFAOYSA-N
XLogP7.34
TPSA136.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.18
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[4-[[2-[[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoic acid?
The IUPAC name of 3-[4-[[2-[[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoic acid (CID 24876481) is 3-[4-[[2-[[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[4-[[2-[[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[4-[[2-[[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoic acid is COc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2COc2cc(C)n(-c3cc(C(=O)O)ccc3C)c(=O)c2Cl)c1.
What is the InChIKey of 3-[4-[[2-[[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoic acid?
The InChIKey is JBQPCQSVOFMKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClFN5O6/c1-21-10-11-23(35(46)47)16-29(21)43-22(2)14-30(33(38)34(43)45)50-20-24-12-13-26(39)15-25(24)19-40-36(48)41-32-18-31(37(3,4)5)42-44(32)27-8-7-9-28(17-27)49-6/h7-18H,19-20H2,1-6H3,(H,46,47)(H2,40,41,48).
What are the key properties of 3-[4-[[2-[[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoic acid?
3-[4-[[2-[[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoic acid has a molecular weight of 702.18 g/mol, XLogP of 7.34, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoic acid is sourced from PubChem (CID 24876481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).