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

C32H43FN6O4S — CID 130302674

IUPACN-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-yl-N-propylpyridine-3-sulfonamide
SMILESCCCN(c1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1)S(=O)(=O)c1cc(N2CCOCC2)cnc1OC
InChIInChI=1S/C32H43FN6O4S/c1-5-10-39(44(40,41)31-21-27(22-35-32(31)42-4)38-15-17-43-18-16-38)26-8-9-34-30(20-26)28-7-6-25(19-29(28)33)23-36-11-13-37(14-12-36)24(2)3/h6-9,19-22,24H,5,10-18,23H2,1-4H3
InChIKeyPOGJVVQOXXGKAO-UHFFFAOYSA-N
MW626.80 g/mol
LogP4.26
Rot. Bonds11

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

N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-yl-N-propylpyridine-3-sulfonamide (PubChem CID 130302674) 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-propylpyridine-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-propylpyridine-3-sulfonamide
PubChem CID130302674
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-propylpyridine-3-sulfonamide
SMILESCCCN(c1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1)S(=O)(=O)c1cc(N2CCOCC2)cnc1OC
InChIInChI=1S/C32H43FN6O4S/c1-5-10-39(44(40,41)31-21-27(22-35-32(31)42-4)38-15-17-43-18-16-38)26-8-9-34-30(20-26)28-7-6-25(19-29(28)33)23-36-11-13-37(14-12-36)24(2)3/h6-9,19-22,24H,5,10-18,23H2,1-4H3
InChIKeyPOGJVVQOXXGKAO-UHFFFAOYSA-N
XLogP4.26
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

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

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

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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-propylpyridine-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-propylpyridine-3-sulfonamide (CID 130302674) is N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-yl-N-propylpyridine-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-propylpyridine-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-propylpyridine-3-sulfonamide is CCCN(c1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1)S(=O)(=O)c1cc(N2CCOCC2)cnc1OC.
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-propylpyridine-3-sulfonamide?
The InChIKey is POGJVVQOXXGKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43FN6O4S/c1-5-10-39(44(40,41)31-21-27(22-35-32(31)42-4)38-15-17-43-18-16-38)26-8-9-34-30(20-26)28-7-6-25(19-29(28)33)23-36-11-13-37(14-12-36)24(2)3/h6-9,19-22,24H,5,10-18,23H2,1-4H3.
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-propylpyridine-3-sulfonamide?
N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-yl-N-propylpyridine-3-sulfonamide has a molecular weight of 626.80 g/mol, XLogP of 4.26, 11 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-propylpyridine-3-sulfonamide is sourced from PubChem (CID 130302674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).