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

C29H37FN6O4S — CID 137442841

IUPACN-[5-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
SMILESCOc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1
InChIInChI=1S/C29H37FN6O4S/c1-21(2)35-8-6-34(7-9-35)20-22-4-5-26(27(30)14-22)23-15-24(18-31-17-23)33-41(37,38)28-16-25(19-32-29(28)39-3)36-10-12-40-13-11-36/h4-5,14-19,21,33H,6-13,20H2,1-3H3
InChIKeyWCFBNVGQXVMWGW-UHFFFAOYSA-N
MW584.72 g/mol
LogP3.45
Rot. Bonds9

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

N-[5-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide (PubChem CID 137442841) has the molecular formula C29H37FN6O4S and a molecular weight of 584.72 g/mol. Its IUPAC name is N-[5-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[5-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
PubChem CID137442841
Molecular FormulaC29H37FN6O4S
Molecular Weight584.72 g/mol
Exact Mass584.26
IUPAC NameN-[5-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
SMILESCOc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1
InChIInChI=1S/C29H37FN6O4S/c1-21(2)35-8-6-34(7-9-35)20-22-4-5-26(27(30)14-22)23-15-24(18-31-17-23)33-41(37,38)28-16-25(19-32-29(28)39-3)36-10-12-40-13-11-36/h4-5,14-19,21,33H,6-13,20H2,1-3H3
InChIKeyWCFBNVGQXVMWGW-UHFFFAOYSA-N
XLogP3.45
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?
The IUPAC name of N-[5-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide (CID 137442841) is N-[5-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide.
What is the SMILES notation for N-[5-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?
The canonical SMILES for N-[5-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide is COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1.
What is the InChIKey of N-[5-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?
The InChIKey is WCFBNVGQXVMWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O4S/c1-21(2)35-8-6-34(7-9-35)20-22-4-5-26(27(30)14-22)23-15-24(18-31-17-23)33-41(37,38)28-16-25(19-32-29(28)39-3)36-10-12-40-13-11-36/h4-5,14-19,21,33H,6-13,20H2,1-3H3.
What are the key properties of N-[5-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?
N-[5-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide has a molecular weight of 584.72 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide is sourced from PubChem (CID 137442841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).