N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide

C18H18F2N4OS — CID 46869115

IUPACN-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESCc1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1-c1cn[nH]c1
InChIInChI=1S/C18H18F2N4OS/c1-10-4-16(26-17(10)12-8-22-23-9-12)18(25)24-13(7-21)5-11-2-3-14(19)15(20)6-11/h2-4,6,8-9,13H,5,7,21H2,1H3,(H,22,23)(H,24,25)/t13-/m0/s1
InChIKeyUUFIHBPCFHPJBS-ZDUSSCGKSA-N
MW376.43 g/mol
LogP3.02
Rot. Bonds6

About N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide

N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 46869115) has the molecular formula C18H18F2N4OS and a molecular weight of 376.43 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
PubChem CID46869115
Molecular FormulaC18H18F2N4OS
Molecular Weight376.43 g/mol
Exact Mass376.12
IUPAC NameN-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESCc1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1-c1cn[nH]c1
InChIInChI=1S/C18H18F2N4OS/c1-10-4-16(26-17(10)12-8-22-23-9-12)18(25)24-13(7-21)5-11-2-3-14(19)15(20)6-11/h2-4,6,8-9,13H,5,7,21H2,1H3,(H,22,23)(H,24,25)/t13-/m0/s1
InChIKeyUUFIHBPCFHPJBS-ZDUSSCGKSA-N
XLogP3.02
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 46869040
N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)-5-methylpyrazole-3-carboxamide
CID 58282809
N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)imidazole-4-carboxamide
CID 44594792
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide
CID 24994072
N-[1-amino-3-(4-fluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-1-ethylpyrazol-5-yl)thiophene-2-carboxamide
CID 76576572
N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-cyclopropyl-5-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-triene-12-carboxamide
CID 163466583
N-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)acetamide
CID 106180111
N-[(3,4-difluorophenyl)methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 85470509
2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)-N-propan-2-ylpropanamide
CID 62121929
N-[(2S)-1-amino-3-(3-fluoro-4-iodophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 138568126
4,5-dimethyl-N-[1-(1H-pyrazol-4-yl)ethyl]thiophene-2-carboxamide
CID 113339601

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide (CID 46869115) is N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide is Cc1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1-c1cn[nH]c1.
What is the InChIKey of N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The InChIKey is UUFIHBPCFHPJBS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18F2N4OS/c1-10-4-16(26-17(10)12-8-22-23-9-12)18(25)24-13(7-21)5-11-2-3-14(19)15(20)6-11/h2-4,6,8-9,13H,5,7,21H2,1H3,(H,22,23)(H,24,25)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 376.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 46869115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).