N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)imidazole-4-carboxamide

C17H17ClF2N6O — CID 44594792

IUPACN-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)imidazole-4-carboxamide
SMILESCn1ncc(Cl)c1-n1cnc(C(=O)NC(CN)Cc2ccc(F)c(F)c2)c1
InChIInChI=1S/C17H17ClF2N6O/c1-25-17(12(18)7-23-25)26-8-15(22-9-26)16(27)24-11(6-21)4-10-2-3-13(19)14(20)5-10/h2-3,5,7-9,11H,4,6,21H2,1H3,(H,24,27)
InChIKeyREAMLJJMKHKWSA-UHFFFAOYSA-N
MW394.81 g/mol
LogP1.84
Rot. Bonds6

About N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)imidazole-4-carboxamide

N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)imidazole-4-carboxamide (PubChem CID 44594792) has the molecular formula C17H17ClF2N6O and a molecular weight of 394.81 g/mol. Its IUPAC name is N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)imidazole-4-carboxamide
PubChem CID44594792
Molecular FormulaC17H17ClF2N6O
Molecular Weight394.81 g/mol
Exact Mass394.11
IUPAC NameN-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)imidazole-4-carboxamide
SMILESCn1ncc(Cl)c1-n1cnc(C(=O)NC(CN)Cc2ccc(F)c(F)c2)c1
InChIInChI=1S/C17H17ClF2N6O/c1-25-17(12(18)7-23-25)26-8-15(22-9-26)16(27)24-11(6-21)4-10-2-3-13(19)14(20)5-10/h2-3,5,7-9,11H,4,6,21H2,1H3,(H,24,27)
InChIKeyREAMLJJMKHKWSA-UHFFFAOYSA-N
XLogP1.84
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)-5-methylpyrazole-3-carboxamide
CID 58282809
N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-2-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-5-carboxamide
CID 75044673
N-(1-amino-3-phenylpropan-2-yl)-4-(4-chloro-1-methylpyrazol-5-yl)-3-fluorobenzamide
CID 25050807
N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-chloro-4-(4-chloro-1-ethylpyrazol-5-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
CID 90230390
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride
CID 46843056
N-[(2S)-1-amino-3-[3-(fluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
CID 122599574
N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 46869043
1-(4-chloro-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)-N-methylethanamine
CID 105046655
N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 46869115
N-[1-amino-3-(4-fluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-1-ethylpyrazol-5-yl)thiophene-2-carboxamide
CID 76576572
N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 46869040
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide
CID 59355000

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)imidazole-4-carboxamide?
The IUPAC name of N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)imidazole-4-carboxamide (CID 44594792) is N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)imidazole-4-carboxamide.
What is the SMILES notation for N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)imidazole-4-carboxamide?
The canonical SMILES for N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)imidazole-4-carboxamide is Cn1ncc(Cl)c1-n1cnc(C(=O)NC(CN)Cc2ccc(F)c(F)c2)c1.
What is the InChIKey of N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)imidazole-4-carboxamide?
The InChIKey is REAMLJJMKHKWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N6O/c1-25-17(12(18)7-23-25)26-8-15(22-9-26)16(27)24-11(6-21)4-10-2-3-13(19)14(20)5-10/h2-3,5,7-9,11H,4,6,21H2,1H3,(H,24,27).
What are the key properties of N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)imidazole-4-carboxamide?
N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)imidazole-4-carboxamide has a molecular weight of 394.81 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)imidazole-4-carboxamide is sourced from PubChem (CID 44594792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).