3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-chloro-N-[(1S)-1-cyclopropylethyl]-4-(3,5-difluorophenyl)pyridine-2-carboxamide;sulfane

C22H27ClF2N4OS — CID 159798215

IUPAC3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-chloro-N-[(1S)-1-cyclopropylethyl]-4-(3,5-difluorophenyl)pyridine-2-carboxamide;sulfane
SMILESC[C@H](NC(=O)c1ncc(Cl)c(-c2cc(F)cc(F)c2)c1N1CC[C@](C)(N)C1)C1CC1.S
InChIInChI=1S/C22H25ClF2N4O.H2S/c1-12(13-3-4-13)28-21(30)19-20(29-6-5-22(2,26)11-29)18(17(23)10-27-19)14-7-15(24)9-16(25)8-14;/h7-10,12-13H,3-6,11,26H2,1-2H3,(H,28,30);1H2/t12-,22-;/m0./s1
InChIKeyNJLDVXHWBCGWCD-QVTNQLLNSA-N
MW469.00 g/mol
LogP4.25
Rot. Bonds5

About 3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-chloro-N-[(1S)-1-cyclopropylethyl]-4-(3,5-difluorophenyl)pyridine-2-carboxamide;sulfane

3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-chloro-N-[(1S)-1-cyclopropylethyl]-4-(3,5-difluorophenyl)pyridine-2-carboxamide;sulfane (PubChem CID 159798215) has the molecular formula C22H27ClF2N4OS and a molecular weight of 469.00 g/mol. Its IUPAC name is 3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-chloro-N-[(1S)-1-cyclopropylethyl]-4-(3,5-difluorophenyl)pyridine-2-carboxamide;sulfane.

Molecular Properties

Compound Name3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-chloro-N-[(1S)-1-cyclopropylethyl]-4-(3,5-difluorophenyl)pyridine-2-carboxamide;sulfane
PubChem CID159798215
Molecular FormulaC22H27ClF2N4OS
Molecular Weight469.00 g/mol
Exact Mass468.16
IUPAC Name3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-chloro-N-[(1S)-1-cyclopropylethyl]-4-(3,5-difluorophenyl)pyridine-2-carboxamide;sulfane
SMILESC[C@H](NC(=O)c1ncc(Cl)c(-c2cc(F)cc(F)c2)c1N1CC[C@](C)(N)C1)C1CC1.S
InChIInChI=1S/C22H25ClF2N4O.H2S/c1-12(13-3-4-13)28-21(30)19-20(29-6-5-22(2,26)11-29)18(17(23)10-27-19)14-7-15(24)9-16(25)8-14;/h7-10,12-13H,3-6,11,26H2,1-2H3,(H,28,30);1H2/t12-,22-;/m0./s1
InChIKeyNJLDVXHWBCGWCD-QVTNQLLNSA-N
XLogP4.25
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.00
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-chloro-N-[(1S)-1-cyclopropylethyl]-4-(3,5-difluorophenyl)pyridine-2-carboxamide;sulfane 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 3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-chloro-N-[(1S)-1-cyclopropylethyl]-4-(3,5-difluorophenyl)pyridine-2-carboxamide;sulfane?
The IUPAC name of 3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-chloro-N-[(1S)-1-cyclopropylethyl]-4-(3,5-difluorophenyl)pyridine-2-carboxamide;sulfane (CID 159798215) is 3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-chloro-N-[(1S)-1-cyclopropylethyl]-4-(3,5-difluorophenyl)pyridine-2-carboxamide;sulfane.
What is the SMILES notation for 3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-chloro-N-[(1S)-1-cyclopropylethyl]-4-(3,5-difluorophenyl)pyridine-2-carboxamide;sulfane?
The canonical SMILES for 3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-chloro-N-[(1S)-1-cyclopropylethyl]-4-(3,5-difluorophenyl)pyridine-2-carboxamide;sulfane is C[C@H](NC(=O)c1ncc(Cl)c(-c2cc(F)cc(F)c2)c1N1CC[C@](C)(N)C1)C1CC1.S.
What is the InChIKey of 3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-chloro-N-[(1S)-1-cyclopropylethyl]-4-(3,5-difluorophenyl)pyridine-2-carboxamide;sulfane?
The InChIKey is NJLDVXHWBCGWCD-QVTNQLLNSA-N. The full InChI is InChI=1S/C22H25ClF2N4O.H2S/c1-12(13-3-4-13)28-21(30)19-20(29-6-5-22(2,26)11-29)18(17(23)10-27-19)14-7-15(24)9-16(25)8-14;/h7-10,12-13H,3-6,11,26H2,1-2H3,(H,28,30);1H2/t12-,22-;/m0./s1.
What are the key properties of 3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-chloro-N-[(1S)-1-cyclopropylethyl]-4-(3,5-difluorophenyl)pyridine-2-carboxamide;sulfane?
3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-chloro-N-[(1S)-1-cyclopropylethyl]-4-(3,5-difluorophenyl)pyridine-2-carboxamide;sulfane has a molecular weight of 469.00 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-chloro-N-[(1S)-1-cyclopropylethyl]-4-(3,5-difluorophenyl)pyridine-2-carboxamide;sulfane is sourced from PubChem (CID 159798215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).