N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide

C18H18ClFN4OS — CID 24996590

IUPACN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
SMILESCn1nccc1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl
InChIInChI=1S/C18H18ClFN4OS/c1-24-15(5-6-22-24)14-9-16(26-17(14)19)18(25)23-13(10-21)8-11-3-2-4-12(20)7-11/h2-7,9,13H,8,10,21H2,1H3,(H,23,25)/t13-/m0/s1
InChIKeyHZGWIIRICBLSOI-ZDUSSCGKSA-N
MW392.89 g/mol
LogP3.24
Rot. Bonds6

About N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide

N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide (PubChem CID 24996590) has the molecular formula C18H18ClFN4OS and a molecular weight of 392.89 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
PubChem CID24996590
Molecular FormulaC18H18ClFN4OS
Molecular Weight392.89 g/mol
Exact Mass392.09
IUPAC NameN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
SMILESCn1nccc1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl
InChIInChI=1S/C18H18ClFN4OS/c1-24-15(5-6-22-24)14-9-16(26-17(14)19)18(25)23-13(10-21)8-11-3-2-4-12(20)7-11/h2-7,9,13H,8,10,21H2,1H3,(H,23,25)/t13-/m0/s1
InChIKeyHZGWIIRICBLSOI-ZDUSSCGKSA-N
XLogP3.24
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Afuresertib
CID 46843057
N-{2-[butyl(ethyl)amino]ethyl}-3-(4-chlorophenyl)-1-methyl-1H-thieno[2,3-c]pyrazole-5-carboxamide
CID 16007418
3-(4-chlorophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylthieno[2,3-c]pyrazole-5-carboxamide
CID 5309908
3-(4-chlorophenyl)-N-[2-(dipropylamino)ethyl]-1-methyl-1H-thieno[2,3-c]pyrazole-5-carboxamide
CID 16007420
5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride
CID 155511113
3-(4-chlorophenyl)-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[2,3-c]pyrazole-5-carboxamide
CID 5308230
5-(1-(2-(3-chlorophenylamino)-2-oxoethyl)-1H-pyrazol-3-yl)-N-hydroxythiophene-2-carboxamide
CID 9976852
5-(1-(2-(benzylamino)ethyl)-1H-pyrazol-3-yl)-N-hydroxythiophene-2-carboxamide
CID 10246779
N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 57826797
Afuresertib Hydrochloride
CID 46843056
N-{2-[butyl(methyl)amino]ethyl}-3-(2-fluorophenyl)-1-methyl-1H-thieno[2,3-c]pyrazole-5-carboxamide
CID 20857612
3-(4-chlorophenyl)-N-[3-(diethylamino)propyl]-1-methyl-1H-thieno[2,3-c]pyrazole-5-carboxamide
CID 5307327

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide (CID 24996590) is N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide is Cn1nccc1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl.
What is the InChIKey of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide?
The InChIKey is HZGWIIRICBLSOI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18ClFN4OS/c1-24-15(5-6-22-24)14-9-16(26-17(14)19)18(25)23-13(10-21)8-11-3-2-4-12(20)7-11/h2-7,9,13H,8,10,21H2,1H3,(H,23,25)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide?
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide has a molecular weight of 392.89 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 24996590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).