N-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-6-[3-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C24H30F3N5O3S — CID 131989550

IUPACN-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-6-[3-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(-c3cccc(C(F)(F)F)c3)ccc2C(=O)NS(=O)(=O)N2CC[C@@H](N)C2)C(C)(C)C1
InChIInChI=1S/C24H30F3N5O3S/c1-15-12-23(2,3)32(13-15)21-19(22(33)30-36(34,35)31-10-9-18(28)14-31)7-8-20(29-21)16-5-4-6-17(11-16)24(25,26)27/h4-8,11,15,18H,9-10,12-14,28H2,1-3H3,(H,30,33)/t15-,18+/m0/s1
InChIKeyPXOWVCDWRPDSHI-MAUKXSAKSA-N
MW525.60 g/mol
LogP3.40
Rot. Bonds5

About N-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-6-[3-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

N-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-6-[3-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 131989550) has the molecular formula C24H30F3N5O3S and a molecular weight of 525.60 g/mol. Its IUPAC name is N-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-6-[3-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-6-[3-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID131989550
Molecular FormulaC24H30F3N5O3S
Molecular Weight525.60 g/mol
Exact Mass525.20
IUPAC NameN-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-6-[3-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(-c3cccc(C(F)(F)F)c3)ccc2C(=O)NS(=O)(=O)N2CC[C@@H](N)C2)C(C)(C)C1
InChIInChI=1S/C24H30F3N5O3S/c1-15-12-23(2,3)32(13-15)21-19(22(33)30-36(34,35)31-10-9-18(28)14-31)7-8-20(29-21)16-5-4-6-17(11-16)24(25,26)27/h4-8,11,15,18H,9-10,12-14,28H2,1-3H3,(H,30,33)/t15-,18+/m0/s1
InChIKeyPXOWVCDWRPDSHI-MAUKXSAKSA-N
XLogP3.40
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-6-[3-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-6-[3-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-6-[3-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 131989550) is N-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-6-[3-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-6-[3-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-6-[3-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is C[C@@H]1CN(c2nc(-c3cccc(C(F)(F)F)c3)ccc2C(=O)NS(=O)(=O)N2CC[C@@H](N)C2)C(C)(C)C1.
What is the InChIKey of N-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-6-[3-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is PXOWVCDWRPDSHI-MAUKXSAKSA-N. The full InChI is InChI=1S/C24H30F3N5O3S/c1-15-12-23(2,3)32(13-15)21-19(22(33)30-36(34,35)31-10-9-18(28)14-31)7-8-20(29-21)16-5-4-6-17(11-16)24(25,26)27/h4-8,11,15,18H,9-10,12-14,28H2,1-3H3,(H,30,33)/t15-,18+/m0/s1.
What are the key properties of N-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-6-[3-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
N-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-6-[3-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 525.60 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-6-[3-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 131989550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).