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(4S)-6-fluoro-4-[(2R,4S)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide

C23H24F4N6O3S — CID 155536553

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(4S)-6-fluoro-4-[(2R,4S)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCn1ccc([C@H]2C[C@@H](C(F)(F)F)CCN2[C@H]2CCOc3cc(S(=O)(=O)Nc4ccncn4)c(F)cc32)n1
InChIInChI=1S/C23H24F4N6O3S/c1-32-7-4-17(30-32)19-10-14(23(25,26)27)3-8-33(19)18-5-9-36-20-12-21(16(24)11-15(18)20)37(34,35)31-22-2-6-28-13-29-22/h2,4,6-7,11-14,18-19H,3,5,8-10H2,1H3,(H,28,29,31)/t14-,18-,19+/m0/s1
InChIKeyDKFMAEKHZHCCCJ-ZOCIIQOWSA-N
MW540.54 g/mol
LogP3.99
Rot. Bonds5

About (4S)-6-fluoro-4-[(2R,4S)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide

(4S)-6-fluoro-4-[(2R,4S)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 155536553) has the molecular formula C23H24F4N6O3S and a molecular weight of 540.54 g/mol. Its IUPAC name is (4S)-6-fluoro-4-[(2R,4S)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4S)-6-fluoro-4-[(2R,4S)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID155536553
Molecular FormulaC23H24F4N6O3S
Molecular Weight540.54 g/mol
Exact Mass540.16
IUPAC Name(4S)-6-fluoro-4-[(2R,4S)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCn1ccc([C@H]2C[C@@H](C(F)(F)F)CCN2[C@H]2CCOc3cc(S(=O)(=O)Nc4ccncn4)c(F)cc32)n1
InChIInChI=1S/C23H24F4N6O3S/c1-32-7-4-17(30-32)19-10-14(23(25,26)27)3-8-33(19)18-5-9-36-20-12-21(16(24)11-15(18)20)37(34,35)31-22-2-6-28-13-29-22/h2,4,6-7,11-14,18-19H,3,5,8-10H2,1H3,(H,28,29,31)/t14-,18-,19+/m0/s1
InChIKeyDKFMAEKHZHCCCJ-ZOCIIQOWSA-N
XLogP3.99
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.54
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S)-6-fluoro-4-[(2R,4S)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-fluoro-4-[(2R,4S)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4S)-6-fluoro-4-[(2R,4S)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide (CID 155536553) is (4S)-6-fluoro-4-[(2R,4S)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4S)-6-fluoro-4-[(2R,4S)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4S)-6-fluoro-4-[(2R,4S)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide is Cn1ccc([C@H]2C[C@@H](C(F)(F)F)CCN2[C@H]2CCOc3cc(S(=O)(=O)Nc4ccncn4)c(F)cc32)n1.
What is the InChIKey of (4S)-6-fluoro-4-[(2R,4S)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is DKFMAEKHZHCCCJ-ZOCIIQOWSA-N. The full InChI is InChI=1S/C23H24F4N6O3S/c1-32-7-4-17(30-32)19-10-14(23(25,26)27)3-8-33(19)18-5-9-36-20-12-21(16(24)11-15(18)20)37(34,35)31-22-2-6-28-13-29-22/h2,4,6-7,11-14,18-19H,3,5,8-10H2,1H3,(H,28,29,31)/t14-,18-,19+/m0/s1.
What are the key properties of (4S)-6-fluoro-4-[(2R,4S)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
(4S)-6-fluoro-4-[(2R,4S)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 540.54 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-fluoro-4-[(2R,4S)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 155536553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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