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

C26H30FN5O4S — CID 121251325

IUPACN-[(2-amino-3-pyridinyl)sulfonyl]-6-(2-ethoxy-6-fluorophenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCCOc1cccc(F)c1-c1ccc(C(=O)NS(=O)(=O)c2cccnc2N)c(N2C[C@@H](C)CC2(C)C)n1
InChIInChI=1S/C26H30FN5O4S/c1-5-36-20-9-6-8-18(27)22(20)19-12-11-17(24(30-19)32-15-16(2)14-26(32,3)4)25(33)31-37(34,35)21-10-7-13-29-23(21)28/h6-13,16H,5,14-15H2,1-4H3,(H2,28,29)(H,31,33)/t16-/m0/s1
InChIKeyOPABAFNOYIEWMU-INIZCTEOSA-N
MW527.62 g/mol
LogP4.01
Rot. Bonds7

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

N-[(2-amino-3-pyridinyl)sulfonyl]-6-(2-ethoxy-6-fluorophenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 121251325) has the molecular formula C26H30FN5O4S and a molecular weight of 527.62 g/mol. Its IUPAC name is N-[(2-amino-3-pyridinyl)sulfonyl]-6-(2-ethoxy-6-fluorophenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-amino-3-pyridinyl)sulfonyl]-6-(2-ethoxy-6-fluorophenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID121251325
Molecular FormulaC26H30FN5O4S
Molecular Weight527.62 g/mol
Exact Mass527.20
IUPAC NameN-[(2-amino-3-pyridinyl)sulfonyl]-6-(2-ethoxy-6-fluorophenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCCOc1cccc(F)c1-c1ccc(C(=O)NS(=O)(=O)c2cccnc2N)c(N2C[C@@H](C)CC2(C)C)n1
InChIInChI=1S/C26H30FN5O4S/c1-5-36-20-9-6-8-18(27)22(20)19-12-11-17(24(30-19)32-15-16(2)14-26(32,3)4)25(33)31-37(34,35)21-10-7-13-29-23(21)28/h6-13,16H,5,14-15H2,1-4H3,(H2,28,29)(H,31,33)/t16-/m0/s1
InChIKeyOPABAFNOYIEWMU-INIZCTEOSA-N
XLogP4.01
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-3-pyridinyl)sulfonyl]-6-(2-ethoxy-6-fluorophenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2-amino-3-pyridinyl)sulfonyl]-6-(2-ethoxy-6-fluorophenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 121251325) is N-[(2-amino-3-pyridinyl)sulfonyl]-6-(2-ethoxy-6-fluorophenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2-amino-3-pyridinyl)sulfonyl]-6-(2-ethoxy-6-fluorophenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2-amino-3-pyridinyl)sulfonyl]-6-(2-ethoxy-6-fluorophenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is CCOc1cccc(F)c1-c1ccc(C(=O)NS(=O)(=O)c2cccnc2N)c(N2C[C@@H](C)CC2(C)C)n1.
What is the InChIKey of N-[(2-amino-3-pyridinyl)sulfonyl]-6-(2-ethoxy-6-fluorophenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is OPABAFNOYIEWMU-INIZCTEOSA-N. The full InChI is InChI=1S/C26H30FN5O4S/c1-5-36-20-9-6-8-18(27)22(20)19-12-11-17(24(30-19)32-15-16(2)14-26(32,3)4)25(33)31-37(34,35)21-10-7-13-29-23(21)28/h6-13,16H,5,14-15H2,1-4H3,(H2,28,29)(H,31,33)/t16-/m0/s1.
What are the key properties of N-[(2-amino-3-pyridinyl)sulfonyl]-6-(2-ethoxy-6-fluorophenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
N-[(2-amino-3-pyridinyl)sulfonyl]-6-(2-ethoxy-6-fluorophenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 527.62 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-3-pyridinyl)sulfonyl]-6-(2-ethoxy-6-fluorophenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121251325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).