4-[5-chloro-4-[[(1S)-1-[(3S)-oxan-3-yl]ethyl]amino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide

C24H28ClF3N6O4S — CID 168963403

IUPAC4-[5-chloro-4-[[(1S)-1-[(3S)-oxan-3-yl]ethyl]amino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide
SMILESC[C@H](Nc1cnn(C2CCN(S(=O)(=O)N(c3ccc(C#N)cc3F)C(F)F)CC2)c(=O)c1Cl)[C@@H]1CCCOC1
InChIInChI=1S/C24H28ClF3N6O4S/c1-15(17-3-2-10-38-14-17)31-20-13-30-33(23(35)22(20)25)18-6-8-32(9-7-18)39(36,37)34(24(27)28)21-5-4-16(12-29)11-19(21)26/h4-5,11,13,15,17-18,24,31H,2-3,6-10,14H2,1H3/t15-,17+/m0/s1
InChIKeyDOAGKGQEGUCRHF-DOTOQJQBSA-N
MW589.04 g/mol
LogP3.75
Rot. Bonds8

About 4-[5-chloro-4-[[(1S)-1-[(3S)-oxan-3-yl]ethyl]amino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide

4-[5-chloro-4-[[(1S)-1-[(3S)-oxan-3-yl]ethyl]amino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide (PubChem CID 168963403) has the molecular formula C24H28ClF3N6O4S and a molecular weight of 589.04 g/mol. Its IUPAC name is 4-[5-chloro-4-[[(1S)-1-[(3S)-oxan-3-yl]ethyl]amino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[5-chloro-4-[[(1S)-1-[(3S)-oxan-3-yl]ethyl]amino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide
PubChem CID168963403
Molecular FormulaC24H28ClF3N6O4S
Molecular Weight589.04 g/mol
Exact Mass588.15
IUPAC Name4-[5-chloro-4-[[(1S)-1-[(3S)-oxan-3-yl]ethyl]amino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide
SMILESC[C@H](Nc1cnn(C2CCN(S(=O)(=O)N(c3ccc(C#N)cc3F)C(F)F)CC2)c(=O)c1Cl)[C@@H]1CCCOC1
InChIInChI=1S/C24H28ClF3N6O4S/c1-15(17-3-2-10-38-14-17)31-20-13-30-33(23(35)22(20)25)18-6-8-32(9-7-18)39(36,37)34(24(27)28)21-5-4-16(12-29)11-19(21)26/h4-5,11,13,15,17-18,24,31H,2-3,6-10,14H2,1H3/t15-,17+/m0/s1
InChIKeyDOAGKGQEGUCRHF-DOTOQJQBSA-N
XLogP3.75
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.04
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-[[(1S)-1-[(3S)-oxan-3-yl]ethyl]amino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide?
The IUPAC name of 4-[5-chloro-4-[[(1S)-1-[(3S)-oxan-3-yl]ethyl]amino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide (CID 168963403) is 4-[5-chloro-4-[[(1S)-1-[(3S)-oxan-3-yl]ethyl]amino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide.
What is the SMILES notation for 4-[5-chloro-4-[[(1S)-1-[(3S)-oxan-3-yl]ethyl]amino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide?
The canonical SMILES for 4-[5-chloro-4-[[(1S)-1-[(3S)-oxan-3-yl]ethyl]amino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide is C[C@H](Nc1cnn(C2CCN(S(=O)(=O)N(c3ccc(C#N)cc3F)C(F)F)CC2)c(=O)c1Cl)[C@@H]1CCCOC1.
What is the InChIKey of 4-[5-chloro-4-[[(1S)-1-[(3S)-oxan-3-yl]ethyl]amino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide?
The InChIKey is DOAGKGQEGUCRHF-DOTOQJQBSA-N. The full InChI is InChI=1S/C24H28ClF3N6O4S/c1-15(17-3-2-10-38-14-17)31-20-13-30-33(23(35)22(20)25)18-6-8-32(9-7-18)39(36,37)34(24(27)28)21-5-4-16(12-29)11-19(21)26/h4-5,11,13,15,17-18,24,31H,2-3,6-10,14H2,1H3/t15-,17+/m0/s1.
What are the key properties of 4-[5-chloro-4-[[(1S)-1-[(3S)-oxan-3-yl]ethyl]amino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide?
4-[5-chloro-4-[[(1S)-1-[(3S)-oxan-3-yl]ethyl]amino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide has a molecular weight of 589.04 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-[[(1S)-1-[(3S)-oxan-3-yl]ethyl]amino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide is sourced from PubChem (CID 168963403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).