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

C17H17ClF2N6O — CID 135926519

IUPACN-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)-1H-imidazole-2-carboxamide
SMILESCn1nccc1-c1nc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)[nH]c1Cl
InChIInChI=1S/C17H17ClF2N6O/c1-26-13(4-5-22-26)14-15(18)25-16(24-14)17(27)23-10(8-21)6-9-2-3-11(19)12(20)7-9/h2-5,7,10H,6,8,21H2,1H3,(H,23,27)(H,24,25)/t10-/m0/s1
InChIKeyMSHNRSGJWTUVGL-JTQLQIEISA-N
MW394.81 g/mol
LogP2.04
Rot. Bonds6

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

N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)-1H-imidazole-2-carboxamide (PubChem CID 135926519) has the molecular formula C17H17ClF2N6O and a molecular weight of 394.81 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)-1H-imidazole-2-carboxamide
PubChem CID135926519
Molecular FormulaC17H17ClF2N6O
Molecular Weight394.81 g/mol
Exact Mass394.11
IUPAC NameN-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)-1H-imidazole-2-carboxamide
SMILESCn1nccc1-c1nc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)[nH]c1Cl
InChIInChI=1S/C17H17ClF2N6O/c1-26-13(4-5-22-26)14-15(18)25-16(24-14)17(27)23-10(8-21)6-9-2-3-11(19)12(20)7-9/h2-5,7,10H,6,8,21H2,1H3,(H,23,27)(H,24,25)/t10-/m0/s1
InChIKeyMSHNRSGJWTUVGL-JTQLQIEISA-N
XLogP2.04
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)-1H-imidazole-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)-1H-imidazole-2-carboxamide (CID 135926519) is N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)-1H-imidazole-2-carboxamide is Cn1nccc1-c1nc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)[nH]c1Cl.
What is the InChIKey of N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)-1H-imidazole-2-carboxamide?
The InChIKey is MSHNRSGJWTUVGL-JTQLQIEISA-N. The full InChI is InChI=1S/C17H17ClF2N6O/c1-26-13(4-5-22-26)14-15(18)25-16(24-14)17(27)23-10(8-21)6-9-2-3-11(19)12(20)7-9/h2-5,7,10H,6,8,21H2,1H3,(H,23,27)(H,24,25)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)-1H-imidazole-2-carboxamide?
N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)-1H-imidazole-2-carboxamide has a molecular weight of 394.81 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)-1H-imidazole-2-carboxamide is sourced from PubChem (CID 135926519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).