N-[3-[2,4-difluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxopropyl]thiophene-2-carboxamide

C20H17F2N3O2S — CID 55889493

IUPACN-[3-[2,4-difluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxopropyl]thiophene-2-carboxamide
SMILESO=C(NCCC(=O)N(Cc1ccccn1)c1ccc(F)cc1F)c1cccs1
InChIInChI=1S/C20H17F2N3O2S/c21-14-6-7-17(16(22)12-14)25(13-15-4-1-2-9-23-15)19(26)8-10-24-20(27)18-5-3-11-28-18/h1-7,9,11-12H,8,10,13H2,(H,24,27)
InChIKeyBHBAFJAWHNJHMO-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.77
Rot. Bonds7

About N-[3-[2,4-difluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxopropyl]thiophene-2-carboxamide

N-[3-[2,4-difluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 55889493) has the molecular formula C20H17F2N3O2S and a molecular weight of 401.44 g/mol. Its IUPAC name is N-[3-[2,4-difluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2,4-difluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxopropyl]thiophene-2-carboxamide
PubChem CID55889493
Molecular FormulaC20H17F2N3O2S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC NameN-[3-[2,4-difluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxopropyl]thiophene-2-carboxamide
SMILESO=C(NCCC(=O)N(Cc1ccccn1)c1ccc(F)cc1F)c1cccs1
InChIInChI=1S/C20H17F2N3O2S/c21-14-6-7-17(16(22)12-14)25(13-15-4-1-2-9-23-15)19(26)8-10-24-20(27)18-5-3-11-28-18/h1-7,9,11-12H,8,10,13H2,(H,24,27)
InChIKeyBHBAFJAWHNJHMO-UHFFFAOYSA-N
XLogP3.77
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]thiophene-2-carboxamide
CID 46961978
N-(2,4-difluorophenyl)-4-(4-methoxyphenoxy)-N-(pyridin-2-ylmethyl)butanamide
CID 55890261
2-(1,2-benzoxazol-3-yl)-N-(2,4-difluorophenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 55888858
N-[2-[(2,4-difluorobenzoyl)amino]ethyl]thiophene-2-carboxamide
CID 108573971
5,6-dichloro-N-(2,4-difluorophenyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 55890396
N-[3-(N-benzylanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 51183578
N-[3-oxo-3-(pyridin-2-ylamino)propyl]thiophene-2-carboxamide
CID 51266033
CID 69258575
CID 69258575
3-(3-cyclopentyloxyphenyl)-N-(2,4-difluorophenyl)-N-(pyridin-2-ylmethyl)propanamide
CID 56527894
N-[2-(thiophene-2-carbonylamino)ethyl]pyridine-2-carboxamide
CID 108542652
N-(2,4-difluorophenyl)-2-(2-methoxy-4-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 55889361
potassium;hydride;N-methyl-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 173152580

Frequently Asked Questions

What is the IUPAC name of N-[3-[2,4-difluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxopropyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[2,4-difluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 55889493) is N-[3-[2,4-difluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxopropyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[2,4-difluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxopropyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[2,4-difluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxopropyl]thiophene-2-carboxamide is O=C(NCCC(=O)N(Cc1ccccn1)c1ccc(F)cc1F)c1cccs1.
What is the InChIKey of N-[3-[2,4-difluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxopropyl]thiophene-2-carboxamide?
The InChIKey is BHBAFJAWHNJHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O2S/c21-14-6-7-17(16(22)12-14)25(13-15-4-1-2-9-23-15)19(26)8-10-24-20(27)18-5-3-11-28-18/h1-7,9,11-12H,8,10,13H2,(H,24,27).
What are the key properties of N-[3-[2,4-difluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxopropyl]thiophene-2-carboxamide?
N-[3-[2,4-difluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 401.44 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,4-difluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 55889493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).