N-[[4-[4-[(2S)-2-aminopropanoyl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide

C29H29ClF3N9O3 — CID 155101724

IUPACN-[[4-[4-[(2S)-2-aminopropanoyl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide
SMILESC[C@H](N)C(=O)N1CCN(C(=O)c2ccc(CNC(=O)c3ncc(-c4c(C(F)(F)F)n[nH]c4Cc4cccnc4)[nH]3)cc2Cl)CC1
InChIInChI=1S/C29H29ClF3N9O3/c1-16(34)27(44)41-7-9-42(10-8-41)28(45)19-5-4-18(11-20(19)30)14-37-26(43)25-36-15-22(38-25)23-21(12-17-3-2-6-35-13-17)39-40-24(23)29(31,32)33/h2-6,11,13,15-16H,7-10,12,14,34H2,1H3,(H,36,38)(H,37,43)(H,39,40)/t16-/m0/s1
InChIKeyMUSUWUXNJHZXSB-INIZCTEOSA-N
MW644.06 g/mol
LogP3.02
Rot. Bonds8

About N-[[4-[4-[(2S)-2-aminopropanoyl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide

N-[[4-[4-[(2S)-2-aminopropanoyl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide (PubChem CID 155101724) has the molecular formula C29H29ClF3N9O3 and a molecular weight of 644.06 g/mol. Its IUPAC name is N-[[4-[4-[(2S)-2-aminopropanoyl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[4-[(2S)-2-aminopropanoyl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide
PubChem CID155101724
Molecular FormulaC29H29ClF3N9O3
Molecular Weight644.06 g/mol
Exact Mass643.20
IUPAC NameN-[[4-[4-[(2S)-2-aminopropanoyl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide
SMILESC[C@H](N)C(=O)N1CCN(C(=O)c2ccc(CNC(=O)c3ncc(-c4c(C(F)(F)F)n[nH]c4Cc4cccnc4)[nH]3)cc2Cl)CC1
InChIInChI=1S/C29H29ClF3N9O3/c1-16(34)27(44)41-7-9-42(10-8-41)28(45)19-5-4-18(11-20(19)30)14-37-26(43)25-36-15-22(38-25)23-21(12-17-3-2-6-35-13-17)39-40-24(23)29(31,32)33/h2-6,11,13,15-16H,7-10,12,14,34H2,1H3,(H,36,38)(H,37,43)(H,39,40)/t16-/m0/s1
InChIKeyMUSUWUXNJHZXSB-INIZCTEOSA-N
XLogP3.02
TPSA165.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.06
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[[4-[4-[(2S)-2-aminopropanoyl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide with MolForge

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Related Compounds

N-[[4-[4-[(4R)-4-(aminomethyl)-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide
CID 155101534
N-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5-[5-[(3-methylthietan-3-yl)methyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide
CID 155101758
(2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one
CID 119307814
N-[4-[4-(3-aminocyclobutanecarbonyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[[5-(cyclobutylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
CID 155101523
N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(2,2-difluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
CID 155101467
N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[[5-(cyclobutylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
CID 155101650
N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
CID 155101454
N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
CID 155101545
N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(cyclopentylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
CID 155101527
5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[[4-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)piperazine-1-carbonyl]-3-ethylphenyl]methyl]-1H-imidazole-2-carboxamide
CID 155101490
N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-cyclobutyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
CID 155101677
4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 53135643

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[(2S)-2-aminopropanoyl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide?
The IUPAC name of N-[[4-[4-[(2S)-2-aminopropanoyl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide (CID 155101724) is N-[[4-[4-[(2S)-2-aminopropanoyl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[[4-[4-[(2S)-2-aminopropanoyl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[[4-[4-[(2S)-2-aminopropanoyl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide is C[C@H](N)C(=O)N1CCN(C(=O)c2ccc(CNC(=O)c3ncc(-c4c(C(F)(F)F)n[nH]c4Cc4cccnc4)[nH]3)cc2Cl)CC1.
What is the InChIKey of N-[[4-[4-[(2S)-2-aminopropanoyl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide?
The InChIKey is MUSUWUXNJHZXSB-INIZCTEOSA-N. The full InChI is InChI=1S/C29H29ClF3N9O3/c1-16(34)27(44)41-7-9-42(10-8-41)28(45)19-5-4-18(11-20(19)30)14-37-26(43)25-36-15-22(38-25)23-21(12-17-3-2-6-35-13-17)39-40-24(23)29(31,32)33/h2-6,11,13,15-16H,7-10,12,14,34H2,1H3,(H,36,38)(H,37,43)(H,39,40)/t16-/m0/s1.
What are the key properties of N-[[4-[4-[(2S)-2-aminopropanoyl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide?
N-[[4-[4-[(2S)-2-aminopropanoyl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide has a molecular weight of 644.06 g/mol, XLogP of 3.02, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[(2S)-2-aminopropanoyl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 155101724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).