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

C18H19ClF2N6O — CID 58282809

IUPACN-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)nn1-c1c(Cl)cnn1C
InChIInChI=1S/C18H19ClF2N6O/c1-10-5-16(25-27(10)18-13(19)9-23-26(18)2)17(28)24-12(8-22)6-11-3-4-14(20)15(21)7-11/h3-5,7,9,12H,6,8,22H2,1-2H3,(H,24,28)/t12-/m0/s1
InChIKeyZECALYCFHJGMGM-LBPRGKRZSA-N
MW408.84 g/mol
LogP2.15
Rot. Bonds6

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

N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)-5-methylpyrazole-3-carboxamide (PubChem CID 58282809) has the molecular formula C18H19ClF2N6O and a molecular weight of 408.84 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)-5-methylpyrazole-3-carboxamide
PubChem CID58282809
Molecular FormulaC18H19ClF2N6O
Molecular Weight408.84 g/mol
Exact Mass408.13
IUPAC NameN-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)nn1-c1c(Cl)cnn1C
InChIInChI=1S/C18H19ClF2N6O/c1-10-5-16(25-27(10)18-13(19)9-23-26(18)2)17(28)24-12(8-22)6-11-3-4-14(20)15(21)7-11/h3-5,7,9,12H,6,8,22H2,1-2H3,(H,24,28)/t12-/m0/s1
InChIKeyZECALYCFHJGMGM-LBPRGKRZSA-N
XLogP2.15
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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N-(1-amino-3-phenylpropan-2-yl)-4-(4-chloro-1-methylpyrazol-5-yl)-3-fluorobenzamide
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CID 90230390
N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 46869043
N-[(2S)-1-amino-3-[3-(fluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
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N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-2-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-5-carboxamide
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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
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[2-(3,4-difluorophenyl)-1-(1,4-dimethylpyrazol-5-yl)ethyl]hydrazine
CID 112742897
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CID 24993753

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)-5-methylpyrazole-3-carboxamide (CID 58282809) is N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)nn1-c1c(Cl)cnn1C.
What is the InChIKey of N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)-5-methylpyrazole-3-carboxamide?
The InChIKey is ZECALYCFHJGMGM-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19ClF2N6O/c1-10-5-16(25-27(10)18-13(19)9-23-26(18)2)17(28)24-12(8-22)6-11-3-4-14(20)15(21)7-11/h3-5,7,9,12H,6,8,22H2,1-2H3,(H,24,28)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)-5-methylpyrazole-3-carboxamide?
N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)-5-methylpyrazole-3-carboxamide has a molecular weight of 408.84 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 58282809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).