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

C21H24F2N4OS — CID 46869040

IUPACN-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESCCCc1[nH]ncc1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1C
InChIInChI=1S/C21H24F2N4OS/c1-3-4-19-16(11-25-27-19)15-9-20(29-12(15)2)21(28)26-14(10-24)7-13-5-6-17(22)18(23)8-13/h5-6,8-9,11,14H,3-4,7,10,24H2,1-2H3,(H,25,27)(H,26,28)/t14-/m0/s1
InChIKeyUVOSUMHXTAUNBI-AWEZNQCLSA-N
MW418.51 g/mol
LogP3.98
Rot. Bonds8

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

N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 46869040) has the molecular formula C21H24F2N4OS and a molecular weight of 418.51 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
PubChem CID46869040
Molecular FormulaC21H24F2N4OS
Molecular Weight418.51 g/mol
Exact Mass418.16
IUPAC NameN-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESCCCc1[nH]ncc1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1C
InChIInChI=1S/C21H24F2N4OS/c1-3-4-19-16(11-25-27-19)15-9-20(29-12(15)2)21(28)26-14(10-24)7-13-5-6-17(22)18(23)8-13/h5-6,8-9,11,14H,3-4,7,10,24H2,1-2H3,(H,25,27)(H,26,28)/t14-/m0/s1
InChIKeyUVOSUMHXTAUNBI-AWEZNQCLSA-N
XLogP3.98
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.98
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]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of 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) is N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide is CCCc1[nH]ncc1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1C.
What is the InChIKey of N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide?
The InChIKey is UVOSUMHXTAUNBI-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24F2N4OS/c1-3-4-19-16(11-25-27-19)15-9-20(29-12(15)2)21(28)26-14(10-24)7-13-5-6-17(22)18(23)8-13/h5-6,8-9,11,14H,3-4,7,10,24H2,1-2H3,(H,25,27)(H,26,28)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide?
N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 418.51 g/mol, XLogP of 3.98, 8 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]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 46869040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).