N-[3-chloro-4-(4-methylpiperazine-1-carbonyl)phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-5-methylpyrazol-4-yl]-3-fluoro-2-methylphenyl]-1-methylimidazole-2-carboxamide

C31H33ClF3N7O3 — CID 166474477

IUPACN-[3-chloro-4-(4-methylpiperazine-1-carbonyl)phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-5-methylpyrazol-4-yl]-3-fluoro-2-methylphenyl]-1-methylimidazole-2-carboxamide
SMILESCc1c(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C)CC4)c(Cl)c3)n2C)ccc(-c2cnn(CCOC(F)F)c2C)c1F
InChIInChI=1S/C31H33ClF3N7O3/c1-18-21(7-8-22(27(18)33)24-16-37-42(19(24)2)13-14-45-31(34)35)26-17-36-28(40(26)4)29(43)38-20-5-6-23(25(32)15-20)30(44)41-11-9-39(3)10-12-41/h5-8,15-17,31H,9-14H2,1-4H3,(H,38,43)
InChIKeyFMSASFBWIQFVQF-UHFFFAOYSA-N
MW644.10 g/mol
LogP5.24
Rot. Bonds9

About N-[3-chloro-4-(4-methylpiperazine-1-carbonyl)phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-5-methylpyrazol-4-yl]-3-fluoro-2-methylphenyl]-1-methylimidazole-2-carboxamide

N-[3-chloro-4-(4-methylpiperazine-1-carbonyl)phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-5-methylpyrazol-4-yl]-3-fluoro-2-methylphenyl]-1-methylimidazole-2-carboxamide (PubChem CID 166474477) has the molecular formula C31H33ClF3N7O3 and a molecular weight of 644.10 g/mol. Its IUPAC name is N-[3-chloro-4-(4-methylpiperazine-1-carbonyl)phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-5-methylpyrazol-4-yl]-3-fluoro-2-methylphenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4-methylpiperazine-1-carbonyl)phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-5-methylpyrazol-4-yl]-3-fluoro-2-methylphenyl]-1-methylimidazole-2-carboxamide
PubChem CID166474477
Molecular FormulaC31H33ClF3N7O3
Molecular Weight644.10 g/mol
Exact Mass643.23
IUPAC NameN-[3-chloro-4-(4-methylpiperazine-1-carbonyl)phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-5-methylpyrazol-4-yl]-3-fluoro-2-methylphenyl]-1-methylimidazole-2-carboxamide
SMILESCc1c(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C)CC4)c(Cl)c3)n2C)ccc(-c2cnn(CCOC(F)F)c2C)c1F
InChIInChI=1S/C31H33ClF3N7O3/c1-18-21(7-8-22(27(18)33)24-16-37-42(19(24)2)13-14-45-31(34)35)26-17-36-28(40(26)4)29(43)38-20-5-6-23(25(32)15-20)30(44)41-11-9-39(3)10-12-41/h5-8,15-17,31H,9-14H2,1-4H3,(H,38,43)
InChIKeyFMSASFBWIQFVQF-UHFFFAOYSA-N
XLogP5.24
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.10
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[3-chloro-4-(4-methylpiperazine-1-carbonyl)phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-5-methylpyrazol-4-yl]-3-fluoro-2-methylphenyl]-1-methylimidazole-2-carboxamide with MolForge

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Related Compounds

[2-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium
CID 170158476
5-[2-chloro-3-fluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
CID 166474162
N-[3-chloro-4-[4-(2-oxopiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
CID 166473813
2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[3-fluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-2-methylphenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate
CID 171777632
tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166474447
tert-butyl 4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate
CID 166473914
2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[3-fluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-2-methylphenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid formate
CID 166474039
[4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-4-oxobutyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dipropylazanium
CID 170264069
[4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-4-oxobutyl]-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium
CID 170158714
tert-butyl 4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[5-methyl-1-[2-(pyridine-2-carbonylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 166474555
azetidin-3-ylmethyl-(carboxymethyl)-[2-[[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-ethylamino]ethyl]azanium
CID 166474543
N-[3-chloro-4-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide
CID 166463512

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-methylpiperazine-1-carbonyl)phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-5-methylpyrazol-4-yl]-3-fluoro-2-methylphenyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[3-chloro-4-(4-methylpiperazine-1-carbonyl)phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-5-methylpyrazol-4-yl]-3-fluoro-2-methylphenyl]-1-methylimidazole-2-carboxamide (CID 166474477) is N-[3-chloro-4-(4-methylpiperazine-1-carbonyl)phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-5-methylpyrazol-4-yl]-3-fluoro-2-methylphenyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(4-methylpiperazine-1-carbonyl)phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-5-methylpyrazol-4-yl]-3-fluoro-2-methylphenyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-(4-methylpiperazine-1-carbonyl)phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-5-methylpyrazol-4-yl]-3-fluoro-2-methylphenyl]-1-methylimidazole-2-carboxamide is Cc1c(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C)CC4)c(Cl)c3)n2C)ccc(-c2cnn(CCOC(F)F)c2C)c1F.
What is the InChIKey of N-[3-chloro-4-(4-methylpiperazine-1-carbonyl)phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-5-methylpyrazol-4-yl]-3-fluoro-2-methylphenyl]-1-methylimidazole-2-carboxamide?
The InChIKey is FMSASFBWIQFVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF3N7O3/c1-18-21(7-8-22(27(18)33)24-16-37-42(19(24)2)13-14-45-31(34)35)26-17-36-28(40(26)4)29(43)38-20-5-6-23(25(32)15-20)30(44)41-11-9-39(3)10-12-41/h5-8,15-17,31H,9-14H2,1-4H3,(H,38,43).
What are the key properties of N-[3-chloro-4-(4-methylpiperazine-1-carbonyl)phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-5-methylpyrazol-4-yl]-3-fluoro-2-methylphenyl]-1-methylimidazole-2-carboxamide?
N-[3-chloro-4-(4-methylpiperazine-1-carbonyl)phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-5-methylpyrazol-4-yl]-3-fluoro-2-methylphenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 644.10 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4-methylpiperazine-1-carbonyl)phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-5-methylpyrazol-4-yl]-3-fluoro-2-methylphenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 166474477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).