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

C26H37N5O4S — CID 175515282

IUPACN-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-(4-propan-2-yloxyphenyl)-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC(C)Oc1ccc(-c2ccc(C(=O)NS(=O)(=O)N3CC[C@H](N)C3)c(N3CCC(C)C3(C)C)n2)cc1
InChIInChI=1S/C26H37N5O4S/c1-17(2)35-21-8-6-19(7-9-21)23-11-10-22(24(28-23)31-15-12-18(3)26(31,4)5)25(32)29-36(33,34)30-14-13-20(27)16-30/h6-11,17-18,20H,12-16,27H2,1-5H3,(H,29,32)/t18?,20-/m0/s1
InChIKeyDMAXHGMBRWVNBY-IJHRGXPZSA-N
MW515.68 g/mol
LogP3.17
Rot. Bonds7

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

N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-(4-propan-2-yloxyphenyl)-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 175515282) has the molecular formula C26H37N5O4S and a molecular weight of 515.68 g/mol. Its IUPAC name is N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-(4-propan-2-yloxyphenyl)-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-(4-propan-2-yloxyphenyl)-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID175515282
Molecular FormulaC26H37N5O4S
Molecular Weight515.68 g/mol
Exact Mass515.26
IUPAC NameN-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-(4-propan-2-yloxyphenyl)-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC(C)Oc1ccc(-c2ccc(C(=O)NS(=O)(=O)N3CC[C@H](N)C3)c(N3CCC(C)C3(C)C)n2)cc1
InChIInChI=1S/C26H37N5O4S/c1-17(2)35-21-8-6-19(7-9-21)23-11-10-22(24(28-23)31-15-12-18(3)26(31,4)5)25(32)29-36(33,34)30-14-13-20(27)16-30/h6-11,17-18,20H,12-16,27H2,1-5H3,(H,29,32)/t18?,20-/m0/s1
InChIKeyDMAXHGMBRWVNBY-IJHRGXPZSA-N
XLogP3.17
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-(4-propan-2-yloxyphenyl)-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-(4-propan-2-yloxyphenyl)-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 175515282) is N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-(4-propan-2-yloxyphenyl)-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-(4-propan-2-yloxyphenyl)-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-(4-propan-2-yloxyphenyl)-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC(C)Oc1ccc(-c2ccc(C(=O)NS(=O)(=O)N3CC[C@H](N)C3)c(N3CCC(C)C3(C)C)n2)cc1.
What is the InChIKey of N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-(4-propan-2-yloxyphenyl)-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is DMAXHGMBRWVNBY-IJHRGXPZSA-N. The full InChI is InChI=1S/C26H37N5O4S/c1-17(2)35-21-8-6-19(7-9-21)23-11-10-22(24(28-23)31-15-12-18(3)26(31,4)5)25(32)29-36(33,34)30-14-13-20(27)16-30/h6-11,17-18,20H,12-16,27H2,1-5H3,(H,29,32)/t18?,20-/m0/s1.
What are the key properties of N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-(4-propan-2-yloxyphenyl)-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-(4-propan-2-yloxyphenyl)-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 515.68 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-(4-propan-2-yloxyphenyl)-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 175515282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).