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

C19H20F2N4OS — CID 46869117

IUPACN-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESCc1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1-c1cn[nH]c1C
InChIInChI=1S/C19H20F2N4OS/c1-10-5-17(27-18(10)14-9-23-25-11(14)2)19(26)24-13(8-22)6-12-3-4-15(20)16(21)7-12/h3-5,7,9,13H,6,8,22H2,1-2H3,(H,23,25)(H,24,26)/t13-/m0/s1
InChIKeyHQTHUMXNIIXSED-ZDUSSCGKSA-N
MW390.46 g/mol
LogP3.33
Rot. Bonds6

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

N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 46869117) has the molecular formula C19H20F2N4OS and a molecular weight of 390.46 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
PubChem CID46869117
Molecular FormulaC19H20F2N4OS
Molecular Weight390.46 g/mol
Exact Mass390.13
IUPAC NameN-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESCc1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1-c1cn[nH]c1C
InChIInChI=1S/C19H20F2N4OS/c1-10-5-17(27-18(10)14-9-23-25-11(14)2)19(26)24-13(8-22)6-12-3-4-15(20)16(21)7-12/h3-5,7,9,13H,6,8,22H2,1-2H3,(H,23,25)(H,24,26)/t13-/m0/s1
InChIKeyHQTHUMXNIIXSED-ZDUSSCGKSA-N
XLogP3.33
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(5-methyl-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-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide (CID 46869117) is N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(5-methyl-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-(5-methyl-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-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide is Cc1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1-c1cn[nH]c1C.
What is the InChIKey of N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide?
The InChIKey is HQTHUMXNIIXSED-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20F2N4OS/c1-10-5-17(27-18(10)14-9-23-25-11(14)2)19(26)24-13(8-22)6-12-3-4-15(20)16(21)7-12/h3-5,7,9,13H,6,8,22H2,1-2H3,(H,23,25)(H,24,26)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide?
N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 390.46 g/mol, XLogP of 3.33, 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-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 46869117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).