N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-(2,6-difluorophenyl)-2-fluorobenzamide

C22H19F3N4O — CID 170647601

IUPACN-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-(2,6-difluorophenyl)-2-fluorobenzamide
SMILESN[C@H]1CCN(c2ccncc2NC(=O)c2cccc(-c3c(F)cccc3F)c2F)C1
InChIInChI=1S/C22H19F3N4O/c23-16-5-2-6-17(24)20(16)14-3-1-4-15(21(14)25)22(30)28-18-11-27-9-7-19(18)29-10-8-13(26)12-29/h1-7,9,11,13H,8,10,12,26H2,(H,28,30)/t13-/m0/s1
InChIKeyOWMIVNDWYIQHLP-ZDUSSCGKSA-N
MW412.42 g/mol
LogP3.96
Rot. Bonds4

About N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-(2,6-difluorophenyl)-2-fluorobenzamide

N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-(2,6-difluorophenyl)-2-fluorobenzamide (PubChem CID 170647601) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-(2,6-difluorophenyl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-(2,6-difluorophenyl)-2-fluorobenzamide
PubChem CID170647601
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC NameN-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-(2,6-difluorophenyl)-2-fluorobenzamide
SMILESN[C@H]1CCN(c2ccncc2NC(=O)c2cccc(-c3c(F)cccc3F)c2F)C1
InChIInChI=1S/C22H19F3N4O/c23-16-5-2-6-17(24)20(16)14-3-1-4-15(21(14)25)22(30)28-18-11-27-9-7-19(18)29-10-8-13(26)12-29/h1-7,9,11,13H,8,10,12,26H2,(H,28,30)/t13-/m0/s1
InChIKeyOWMIVNDWYIQHLP-ZDUSSCGKSA-N
XLogP3.96
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-(2,6-difluorophenyl)-2-fluorobenzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluorophenyl)-2-fluorobenzamide
CID 170647838
5-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 67499805
4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoic acid
CID 169262239
3-(4-amino-2,6-difluorophenyl)-N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2,4-difluorobenzamide
CID 169262346
3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-6-[2,6-difluoro-3-(propan-2-ylcarbamoyl)phenyl]-5-fluoropyridine-2-carboxamide
CID 77419911
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-piperidin-1-ylphenyl)-2,4-difluorobenzamide
CID 169262339
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(difluoromethyl)-2,6-difluorophenyl]-2,4-difluorobenzamide
CID 169262299
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-2,4-difluorobenzamide;dihydrochloride
CID 169262324
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide;dihydrochloride
CID 169262231
methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate
CID 169262368
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)-2-fluorophenyl]-2,4-difluorobenzamide;dihydrochloride
CID 169262247
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(methanesulfonamido)phenyl]-2,4-difluorobenzamide
CID 169262224

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-(2,6-difluorophenyl)-2-fluorobenzamide?
The IUPAC name of N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-(2,6-difluorophenyl)-2-fluorobenzamide (CID 170647601) is N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-(2,6-difluorophenyl)-2-fluorobenzamide.
What is the SMILES notation for N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-(2,6-difluorophenyl)-2-fluorobenzamide?
The canonical SMILES for N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-(2,6-difluorophenyl)-2-fluorobenzamide is N[C@H]1CCN(c2ccncc2NC(=O)c2cccc(-c3c(F)cccc3F)c2F)C1.
What is the InChIKey of N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-(2,6-difluorophenyl)-2-fluorobenzamide?
The InChIKey is OWMIVNDWYIQHLP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19F3N4O/c23-16-5-2-6-17(24)20(16)14-3-1-4-15(21(14)25)22(30)28-18-11-27-9-7-19(18)29-10-8-13(26)12-29/h1-7,9,11,13H,8,10,12,26H2,(H,28,30)/t13-/m0/s1.
What are the key properties of N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-(2,6-difluorophenyl)-2-fluorobenzamide?
N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-(2,6-difluorophenyl)-2-fluorobenzamide has a molecular weight of 412.42 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-(2,6-difluorophenyl)-2-fluorobenzamide is sourced from PubChem (CID 170647601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).