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

C17H16F2N4OS — CID 46853848

IUPACN-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESNC[C@H](Cc1ccc(F)c(F)c1)NC(=O)c1cc(-c2cn[nH]c2)cs1
InChIInChI=1S/C17H16F2N4OS/c18-14-2-1-10(4-15(14)19)3-13(6-20)23-17(24)16-5-11(9-25-16)12-7-21-22-8-12/h1-2,4-5,7-9,13H,3,6,20H2,(H,21,22)(H,23,24)/t13-/m0/s1
InChIKeyDGUCJFLJRVVNPY-ZDUSSCGKSA-N
MW362.41 g/mol
LogP2.72
Rot. Bonds6

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

N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 46853848) has the molecular formula C17H16F2N4OS and a molecular weight of 362.41 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide
PubChem CID46853848
Molecular FormulaC17H16F2N4OS
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC NameN-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESNC[C@H](Cc1ccc(F)c(F)c1)NC(=O)c1cc(-c2cn[nH]c2)cs1
InChIInChI=1S/C17H16F2N4OS/c18-14-2-1-10(4-15(14)19)3-13(6-20)23-17(24)16-5-11(9-25-16)12-7-21-22-8-12/h1-2,4-5,7-9,13H,3,6,20H2,(H,21,22)(H,23,24)/t13-/m0/s1
InChIKeyDGUCJFLJRVVNPY-ZDUSSCGKSA-N
XLogP2.72
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.72
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-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide (CID 46853848) is N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(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-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide is NC[C@H](Cc1ccc(F)c(F)c1)NC(=O)c1cc(-c2cn[nH]c2)cs1.
What is the InChIKey of N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The InChIKey is DGUCJFLJRVVNPY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16F2N4OS/c18-14-2-1-10(4-15(14)19)3-13(6-20)23-17(24)16-5-11(9-25-16)12-7-21-22-8-12/h1-2,4-5,7-9,13H,3,6,20H2,(H,21,22)(H,23,24)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 362.41 g/mol, XLogP of 2.72, 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-(1H-pyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 46853848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).