N-[2-[2-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide

C27H32FN5O4S — CID 130302703

IUPACN-[2-[2-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
SMILESCOc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCCC3C)cc2F)c1
InChIInChI=1S/C27H32FN5O4S/c1-19-4-3-9-33(19)18-20-5-6-23(24(28)14-20)25-15-21(7-8-29-25)31-38(34,35)26-16-22(17-30-27(26)36-2)32-10-12-37-13-11-32/h5-8,14-17,19H,3-4,9-13,18H2,1-2H3,(H,29,31)
InChIKeyCKIPKPVQEPYWRJ-UHFFFAOYSA-N
MW541.65 g/mol
LogP3.91
Rot. Bonds8

About N-[2-[2-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide

N-[2-[2-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide (PubChem CID 130302703) has the molecular formula C27H32FN5O4S and a molecular weight of 541.65 g/mol. Its IUPAC name is N-[2-[2-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
PubChem CID130302703
Molecular FormulaC27H32FN5O4S
Molecular Weight541.65 g/mol
Exact Mass541.22
IUPAC NameN-[2-[2-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
SMILESCOc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCCC3C)cc2F)c1
InChIInChI=1S/C27H32FN5O4S/c1-19-4-3-9-33(19)18-20-5-6-23(24(28)14-20)25-15-21(7-8-29-25)31-38(34,35)26-16-22(17-30-27(26)36-2)32-10-12-37-13-11-32/h5-8,14-17,19H,3-4,9-13,18H2,1-2H3,(H,29,31)
InChIKeyCKIPKPVQEPYWRJ-UHFFFAOYSA-N
XLogP3.91
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?
The IUPAC name of N-[2-[2-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide (CID 130302703) is N-[2-[2-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide.
What is the SMILES notation for N-[2-[2-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?
The canonical SMILES for N-[2-[2-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide is COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCCC3C)cc2F)c1.
What is the InChIKey of N-[2-[2-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?
The InChIKey is CKIPKPVQEPYWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O4S/c1-19-4-3-9-33(19)18-20-5-6-23(24(28)14-20)25-15-21(7-8-29-25)31-38(34,35)26-16-22(17-30-27(26)36-2)32-10-12-37-13-11-32/h5-8,14-17,19H,3-4,9-13,18H2,1-2H3,(H,29,31).
What are the key properties of N-[2-[2-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?
N-[2-[2-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide has a molecular weight of 541.65 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide is sourced from PubChem (CID 130302703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).