N-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(difluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C25H27F2N5O3S — CID 121251479

IUPACN-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(difluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(-c3ccc(C(F)F)cc3)ccc2C(=O)NS(=O)(=O)c2cccnc2N)C(C)(C)C1
InChIInChI=1S/C25H27F2N5O3S/c1-15-13-25(2,3)32(14-15)23-18(24(33)31-36(34,35)20-5-4-12-29-22(20)28)10-11-19(30-23)16-6-8-17(9-7-16)21(26)27/h4-12,15,21H,13-14H2,1-3H3,(H2,28,29)(H,31,33)/t15-/m0/s1
InChIKeyGTKNBKXTMPPLKR-HNNXBMFYSA-N
MW515.59 g/mol
LogP4.41
Rot. Bonds6

About N-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(difluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

N-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(difluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 121251479) has the molecular formula C25H27F2N5O3S and a molecular weight of 515.59 g/mol. Its IUPAC name is N-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(difluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(difluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID121251479
Molecular FormulaC25H27F2N5O3S
Molecular Weight515.59 g/mol
Exact Mass515.18
IUPAC NameN-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(difluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(-c3ccc(C(F)F)cc3)ccc2C(=O)NS(=O)(=O)c2cccnc2N)C(C)(C)C1
InChIInChI=1S/C25H27F2N5O3S/c1-15-13-25(2,3)32(14-15)23-18(24(33)31-36(34,35)20-5-4-12-29-22(20)28)10-11-19(30-23)16-6-8-17(9-7-16)21(26)27/h4-12,15,21H,13-14H2,1-3H3,(H2,28,29)(H,31,33)/t15-/m0/s1
InChIKeyGTKNBKXTMPPLKR-HNNXBMFYSA-N
XLogP4.41
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(difluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(difluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 121251479) is N-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(difluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(difluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(difluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is C[C@@H]1CN(c2nc(-c3ccc(C(F)F)cc3)ccc2C(=O)NS(=O)(=O)c2cccnc2N)C(C)(C)C1.
What is the InChIKey of N-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(difluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is GTKNBKXTMPPLKR-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H27F2N5O3S/c1-15-13-25(2,3)32(14-15)23-18(24(33)31-36(34,35)20-5-4-12-29-22(20)28)10-11-19(30-23)16-6-8-17(9-7-16)21(26)27/h4-12,15,21H,13-14H2,1-3H3,(H2,28,29)(H,31,33)/t15-/m0/s1.
What are the key properties of N-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(difluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
N-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(difluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 515.59 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(difluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121251479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).