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

C37H37ClFN5O5 — CID 24876480

IUPAC3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoic acid
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2COc2cc(C)n(-c3cc(C(=O)O)ccc3C)c(=O)c2Cl)cc1
InChIInChI=1S/C37H37ClFN5O5/c1-21-7-13-28(14-8-21)44-32(18-31(42-44)37(4,5)6)41-36(48)40-19-26-16-27(39)12-11-25(26)20-49-30-15-23(3)43(34(45)33(30)38)29-17-24(35(46)47)10-9-22(29)2/h7-18H,19-20H2,1-6H3,(H,46,47)(H2,40,41,48)
InChIKeySRNKAXDLPWEJKD-UHFFFAOYSA-N
MW686.18 g/mol
LogP7.64
Rot. Bonds9

About 3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)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-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoic acid (PubChem CID 24876480) has the molecular formula C37H37ClFN5O5 and a molecular weight of 686.18 g/mol. Its IUPAC name is 3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)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-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoic acid
PubChem CID24876480
Molecular FormulaC37H37ClFN5O5
Molecular Weight686.18 g/mol
Exact Mass685.25
IUPAC Name3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoic acid
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2COc2cc(C)n(-c3cc(C(=O)O)ccc3C)c(=O)c2Cl)cc1
InChIInChI=1S/C37H37ClFN5O5/c1-21-7-13-28(14-8-21)44-32(18-31(42-44)37(4,5)6)41-36(48)40-19-26-16-27(39)12-11-25(26)20-49-30-15-23(3)43(34(45)33(30)38)29-17-24(35(46)47)10-9-22(29)2/h7-18H,19-20H2,1-6H3,(H,46,47)(H2,40,41,48)
InChIKeySRNKAXDLPWEJKD-UHFFFAOYSA-N
XLogP7.64
TPSA127.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.18
LogP ≤ 57.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)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-(4-methylphenyl)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-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoic acid (CID 24876480) is 3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)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-(4-methylphenyl)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-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoic acid is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2COc2cc(C)n(-c3cc(C(=O)O)ccc3C)c(=O)c2Cl)cc1.
What is the InChIKey of 3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoic acid?
The InChIKey is SRNKAXDLPWEJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClFN5O5/c1-21-7-13-28(14-8-21)44-32(18-31(42-44)37(4,5)6)41-36(48)40-19-26-16-27(39)12-11-25(26)20-49-30-15-23(3)43(34(45)33(30)38)29-17-24(35(46)47)10-9-22(29)2/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-(4-methylphenyl)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-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoic acid has a molecular weight of 686.18 g/mol, XLogP of 7.64, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoic acid is sourced from PubChem (CID 24876480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).