N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C28H32F3N5O4S — CID 121251230

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCC(C)Oc1cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3C[C@@H](C)CC3(C)C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H32F3N5O4S/c1-16(2)40-20-12-18(11-19(13-20)28(29,30)31)22-10-9-21(25(33-22)36-15-17(3)14-27(36,4)5)26(37)35-41(38,39)24-8-6-7-23(32)34-24/h6-13,16-17H,14-15H2,1-5H3,(H2,32,34)(H,35,37)/t17-/m0/s1
InChIKeyRMBXCWBINQWBFA-KRWDZBQOSA-N
MW591.66 g/mol
LogP5.28
Rot. Bonds7

About N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 121251230) has the molecular formula C28H32F3N5O4S and a molecular weight of 591.66 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID121251230
Molecular FormulaC28H32F3N5O4S
Molecular Weight591.66 g/mol
Exact Mass591.21
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCC(C)Oc1cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3C[C@@H](C)CC3(C)C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H32F3N5O4S/c1-16(2)40-20-12-18(11-19(13-20)28(29,30)31)22-10-9-21(25(33-22)36-15-17(3)14-27(36,4)5)26(37)35-41(38,39)24-8-6-7-23(32)34-24/h6-13,16-17H,14-15H2,1-5H3,(H2,32,34)(H,35,37)/t17-/m0/s1
InChIKeyRMBXCWBINQWBFA-KRWDZBQOSA-N
XLogP5.28
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.66
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 121251230) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is CC(C)Oc1cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3C[C@@H](C)CC3(C)C)n2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is RMBXCWBINQWBFA-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H32F3N5O4S/c1-16(2)40-20-12-18(11-19(13-20)28(29,30)31)22-10-9-21(25(33-22)36-15-17(3)14-27(36,4)5)26(37)35-41(38,39)24-8-6-7-23(32)34-24/h6-13,16-17H,14-15H2,1-5H3,(H2,32,34)(H,35,37)/t17-/m0/s1.
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 591.66 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121251230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).