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

C18H17F2N3OS — CID 90821501

IUPACN-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(2H-pyrrol-4-yl)thiophene-2-carboxamide
SMILESNCC(Cc1ccc(F)c(F)c1)NC(=O)c1cc(C2=CCN=C2)cs1
InChIInChI=1S/C18H17F2N3OS/c19-15-2-1-11(6-16(15)20)5-14(8-21)23-18(24)17-7-13(10-25-17)12-3-4-22-9-12/h1-3,6-7,9-10,14H,4-5,8,21H2,(H,23,24)
InChIKeyDGHFFZANMTZONU-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.79
Rot. Bonds6

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

N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(2H-pyrrol-4-yl)thiophene-2-carboxamide (PubChem CID 90821501) has the molecular formula C18H17F2N3OS and a molecular weight of 361.42 g/mol. Its IUPAC name is N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(2H-pyrrol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(2H-pyrrol-4-yl)thiophene-2-carboxamide
PubChem CID90821501
Molecular FormulaC18H17F2N3OS
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC NameN-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(2H-pyrrol-4-yl)thiophene-2-carboxamide
SMILESNCC(Cc1ccc(F)c(F)c1)NC(=O)c1cc(C2=CCN=C2)cs1
InChIInChI=1S/C18H17F2N3OS/c19-15-2-1-11(6-16(15)20)5-14(8-21)23-18(24)17-7-13(10-25-17)12-3-4-22-9-12/h1-3,6-7,9-10,14H,4-5,8,21H2,(H,23,24)
InChIKeyDGHFFZANMTZONU-UHFFFAOYSA-N
XLogP2.79
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(2H-pyrrol-4-yl)thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(2H-pyrrol-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(2H-pyrrol-4-yl)thiophene-2-carboxamide (CID 90821501) is N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(2H-pyrrol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(2H-pyrrol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(2H-pyrrol-4-yl)thiophene-2-carboxamide is NCC(Cc1ccc(F)c(F)c1)NC(=O)c1cc(C2=CCN=C2)cs1.
What is the InChIKey of N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(2H-pyrrol-4-yl)thiophene-2-carboxamide?
The InChIKey is DGHFFZANMTZONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3OS/c19-15-2-1-11(6-16(15)20)5-14(8-21)23-18(24)17-7-13(10-25-17)12-3-4-22-9-12/h1-3,6-7,9-10,14H,4-5,8,21H2,(H,23,24).
What are the key properties of N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(2H-pyrrol-4-yl)thiophene-2-carboxamide?
N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(2H-pyrrol-4-yl)thiophene-2-carboxamide has a molecular weight of 361.42 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(2H-pyrrol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 90821501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).