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

C32H43FN6O4S — CID 130302668

IUPACN-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-yl-N-propan-2-ylpyridine-3-sulfonamide
SMILESCOc1ncc(N2CCOCC2)cc1S(=O)(=O)N(c1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1)C(C)C
InChIInChI=1S/C32H43FN6O4S/c1-23(2)37-12-10-36(11-13-37)22-25-6-7-28(29(33)18-25)30-19-26(8-9-34-30)39(24(3)4)44(40,41)31-20-27(21-35-32(31)42-5)38-14-16-43-17-15-38/h6-9,18-21,23-24H,10-17,22H2,1-5H3
InChIKeyPMHQUCXQXITYKG-UHFFFAOYSA-N
MW626.80 g/mol
LogP4.26
Rot. Bonds10

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

N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-yl-N-propan-2-ylpyridine-3-sulfonamide (PubChem CID 130302668) has the molecular formula C32H43FN6O4S and a molecular weight of 626.80 g/mol. Its IUPAC name is N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-yl-N-propan-2-ylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-yl-N-propan-2-ylpyridine-3-sulfonamide
PubChem CID130302668
Molecular FormulaC32H43FN6O4S
Molecular Weight626.80 g/mol
Exact Mass626.31
IUPAC NameN-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-yl-N-propan-2-ylpyridine-3-sulfonamide
SMILESCOc1ncc(N2CCOCC2)cc1S(=O)(=O)N(c1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1)C(C)C
InChIInChI=1S/C32H43FN6O4S/c1-23(2)37-12-10-36(11-13-37)22-25-6-7-28(29(33)18-25)30-19-26(8-9-34-30)39(24(3)4)44(40,41)31-20-27(21-35-32(31)42-5)38-14-16-43-17-15-38/h6-9,18-21,23-24H,10-17,22H2,1-5H3
InChIKeyPMHQUCXQXITYKG-UHFFFAOYSA-N
XLogP4.26
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.80
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-yl-N-propan-2-ylpyridine-3-sulfonamide?
The IUPAC name of N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-yl-N-propan-2-ylpyridine-3-sulfonamide (CID 130302668) is N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-yl-N-propan-2-ylpyridine-3-sulfonamide.
What is the SMILES notation for N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-yl-N-propan-2-ylpyridine-3-sulfonamide?
The canonical SMILES for N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-yl-N-propan-2-ylpyridine-3-sulfonamide is COc1ncc(N2CCOCC2)cc1S(=O)(=O)N(c1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1)C(C)C.
What is the InChIKey of N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-yl-N-propan-2-ylpyridine-3-sulfonamide?
The InChIKey is PMHQUCXQXITYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43FN6O4S/c1-23(2)37-12-10-36(11-13-37)22-25-6-7-28(29(33)18-25)30-19-26(8-9-34-30)39(24(3)4)44(40,41)31-20-27(21-35-32(31)42-5)38-14-16-43-17-15-38/h6-9,18-21,23-24H,10-17,22H2,1-5H3.
What are the key properties of N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-yl-N-propan-2-ylpyridine-3-sulfonamide?
N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-yl-N-propan-2-ylpyridine-3-sulfonamide has a molecular weight of 626.80 g/mol, XLogP of 4.26, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-yl-N-propan-2-ylpyridine-3-sulfonamide is sourced from PubChem (CID 130302668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).