N-[5-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide

C26H30FN5O4S — CID 164622941

IUPACN-[5-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
SMILESCOc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCCC3)cc2F)c1
InChIInChI=1S/C26H30FN5O4S/c1-35-26-25(14-22(17-29-26)32-8-10-36-11-9-32)37(33,34)30-21-13-20(15-28-16-21)23-5-4-19(12-24(23)27)18-31-6-2-3-7-31/h4-5,12-17,30H,2-3,6-11,18H2,1H3
InChIKeyZKCWLHNBSUDOEE-UHFFFAOYSA-N
MW527.62 g/mol
LogP3.52
Rot. Bonds8

About N-[5-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide

N-[5-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide (PubChem CID 164622941) has the molecular formula C26H30FN5O4S and a molecular weight of 527.62 g/mol. Its IUPAC name is N-[5-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[5-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
PubChem CID164622941
Molecular FormulaC26H30FN5O4S
Molecular Weight527.62 g/mol
Exact Mass527.20
IUPAC NameN-[5-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
SMILESCOc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCCC3)cc2F)c1
InChIInChI=1S/C26H30FN5O4S/c1-35-26-25(14-22(17-29-26)32-8-10-36-11-9-32)37(33,34)30-21-13-20(15-28-16-21)23-5-4-19(12-24(23)27)18-31-6-2-3-7-31/h4-5,12-17,30H,2-3,6-11,18H2,1H3
InChIKeyZKCWLHNBSUDOEE-UHFFFAOYSA-N
XLogP3.52
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?
The IUPAC name of N-[5-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide (CID 164622941) is N-[5-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide.
What is the SMILES notation for N-[5-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?
The canonical SMILES for N-[5-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide is COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCCC3)cc2F)c1.
What is the InChIKey of N-[5-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?
The InChIKey is ZKCWLHNBSUDOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O4S/c1-35-26-25(14-22(17-29-26)32-8-10-36-11-9-32)37(33,34)30-21-13-20(15-28-16-21)23-5-4-19(12-24(23)27)18-31-6-2-3-7-31/h4-5,12-17,30H,2-3,6-11,18H2,1H3.
What are the key properties of N-[5-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?
N-[5-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide has a molecular weight of 527.62 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide is sourced from PubChem (CID 164622941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).