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

C28H35N5O4S — CID 121250578

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-6-(3-methyl-5-propan-2-yloxyphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCc1cc(OC(C)C)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3C[C@@H](C)CC3(C)C)n2)c1
InChIInChI=1S/C28H35N5O4S/c1-17(2)37-21-13-18(3)12-20(14-21)23-11-10-22(26(30-23)33-16-19(4)15-28(33,5)6)27(34)32-38(35,36)25-9-7-8-24(29)31-25/h7-14,17,19H,15-16H2,1-6H3,(H2,29,31)(H,32,34)/t19-/m0/s1
InChIKeyPJQVPNHKCIHKJN-IBGZPJMESA-N
MW537.69 g/mol
LogP4.56
Rot. Bonds7

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

N-[(6-amino-2-pyridinyl)sulfonyl]-6-(3-methyl-5-propan-2-yloxyphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 121250578) has the molecular formula C28H35N5O4S and a molecular weight of 537.69 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-(3-methyl-5-propan-2-yloxyphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-(3-methyl-5-propan-2-yloxyphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID121250578
Molecular FormulaC28H35N5O4S
Molecular Weight537.69 g/mol
Exact Mass537.24
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-(3-methyl-5-propan-2-yloxyphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCc1cc(OC(C)C)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3C[C@@H](C)CC3(C)C)n2)c1
InChIInChI=1S/C28H35N5O4S/c1-17(2)37-21-13-18(3)12-20(14-21)23-11-10-22(26(30-23)33-16-19(4)15-28(33,5)6)27(34)32-38(35,36)25-9-7-8-24(29)31-25/h7-14,17,19H,15-16H2,1-6H3,(H2,29,31)(H,32,34)/t19-/m0/s1
InChIKeyPJQVPNHKCIHKJN-IBGZPJMESA-N
XLogP4.56
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.69
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(6-amino-2-pyridinyl)sulfonyl]-6-(3-methyl-5-propan-2-yloxyphenyl)-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-[(6-amino-2-pyridinyl)sulfonyl]-6-(3-methyl-5-propan-2-yloxyphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-(3-methyl-5-propan-2-yloxyphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 121250578) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-(3-methyl-5-propan-2-yloxyphenyl)-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-methyl-5-propan-2-yloxyphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-6-(3-methyl-5-propan-2-yloxyphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is Cc1cc(OC(C)C)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3C[C@@H](C)CC3(C)C)n2)c1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-6-(3-methyl-5-propan-2-yloxyphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is PJQVPNHKCIHKJN-IBGZPJMESA-N. The full InChI is InChI=1S/C28H35N5O4S/c1-17(2)37-21-13-18(3)12-20(14-21)23-11-10-22(26(30-23)33-16-19(4)15-28(33,5)6)27(34)32-38(35,36)25-9-7-8-24(29)31-25/h7-14,17,19H,15-16H2,1-6H3,(H2,29,31)(H,32,34)/t19-/m0/s1.
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-6-(3-methyl-5-propan-2-yloxyphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-6-(3-methyl-5-propan-2-yloxyphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 537.69 g/mol, XLogP of 4.56, 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-methyl-5-propan-2-yloxyphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121250578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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