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]-N-(2-hydroxyethyl)-4-methylbenzamide

C39H42ClFN6O5 — CID 24876482

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]-N-(2-hydroxyethyl)-4-methylbenzamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2COc2cc(C)n(-c3cc(C(=O)NCCO)ccc3C)c(=O)c2Cl)cc1
InChIInChI=1S/C39H42ClFN6O5/c1-23-7-13-30(14-8-23)47-34(20-33(45-47)39(4,5)6)44-38(51)43-21-28-18-29(41)12-11-27(28)22-52-32-17-25(3)46(37(50)35(32)40)31-19-26(10-9-24(31)2)36(49)42-15-16-48/h7-14,17-20,48H,15-16,21-22H2,1-6H3,(H,42,49)(H2,43,44,51)
InChIKeyIQOZTHYUGURADZ-UHFFFAOYSA-N
MW729.25 g/mol
LogP6.66
Rot. Bonds11

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]-N-(2-hydroxyethyl)-4-methylbenzamide

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]-N-(2-hydroxyethyl)-4-methylbenzamide (PubChem CID 24876482) has the molecular formula C39H42ClFN6O5 and a molecular weight of 729.25 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]-N-(2-hydroxyethyl)-4-methylbenzamide.

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]-N-(2-hydroxyethyl)-4-methylbenzamide
PubChem CID24876482
Molecular FormulaC39H42ClFN6O5
Molecular Weight729.25 g/mol
Exact Mass728.29
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]-N-(2-hydroxyethyl)-4-methylbenzamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2COc2cc(C)n(-c3cc(C(=O)NCCO)ccc3C)c(=O)c2Cl)cc1
InChIInChI=1S/C39H42ClFN6O5/c1-23-7-13-30(14-8-23)47-34(20-33(45-47)39(4,5)6)44-38(51)43-21-28-18-29(41)12-11-27(28)22-52-32-17-25(3)46(37(50)35(32)40)31-19-26(10-9-24(31)2)36(49)42-15-16-48/h7-14,17-20,48H,15-16,21-22H2,1-6H3,(H,42,49)(H2,43,44,51)
InChIKeyIQOZTHYUGURADZ-UHFFFAOYSA-N
XLogP6.66
TPSA139.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.25
LogP ≤ 56.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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]-N-(2-hydroxyethyl)-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-N-(2-hydroxyethyl)-4-methylbenzamide?
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]-N-(2-hydroxyethyl)-4-methylbenzamide (CID 24876482) 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]-N-(2-hydroxyethyl)-4-methylbenzamide.
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]-N-(2-hydroxyethyl)-4-methylbenzamide?
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]-N-(2-hydroxyethyl)-4-methylbenzamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2COc2cc(C)n(-c3cc(C(=O)NCCO)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]-N-(2-hydroxyethyl)-4-methylbenzamide?
The InChIKey is IQOZTHYUGURADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42ClFN6O5/c1-23-7-13-30(14-8-23)47-34(20-33(45-47)39(4,5)6)44-38(51)43-21-28-18-29(41)12-11-27(28)22-52-32-17-25(3)46(37(50)35(32)40)31-19-26(10-9-24(31)2)36(49)42-15-16-48/h7-14,17-20,48H,15-16,21-22H2,1-6H3,(H,42,49)(H2,43,44,51).
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]-N-(2-hydroxyethyl)-4-methylbenzamide?
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]-N-(2-hydroxyethyl)-4-methylbenzamide has a molecular weight of 729.25 g/mol, XLogP of 6.66, 11 rotatable bonds, 4 hydrogen bond donors, and 8 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]-N-(2-hydroxyethyl)-4-methylbenzamide is sourced from PubChem (CID 24876482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).