(4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C20H20F4N6O4S2 — CID 145285553

IUPAC(4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc2c(cc1F)[C@@H](N1CC[C@@H](OC(F)(F)F)C[C@H]1c1ccn[nH]1)CCO2
InChIInChI=1S/C20H20F4N6O4S2/c21-13-8-12-15(3-6-33-17(12)9-18(13)36(31,32)29-19-25-10-27-35-19)30-5-2-11(34-20(22,23)24)7-16(30)14-1-4-26-28-14/h1,4,8-11,15-16H,2-3,5-7H2,(H,26,28)(H,25,27,29)/t11-,15+,16+/m1/s1
InChIKeyGHHFNSPCCBUELW-RLCCDNCMSA-N
MW548.54 g/mol
LogP3.77
Rot. Bonds6

About (4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

(4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 145285553) has the molecular formula C20H20F4N6O4S2 and a molecular weight of 548.54 g/mol. Its IUPAC name is (4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID145285553
Molecular FormulaC20H20F4N6O4S2
Molecular Weight548.54 g/mol
Exact Mass548.09
IUPAC Name(4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc2c(cc1F)[C@@H](N1CC[C@@H](OC(F)(F)F)C[C@H]1c1ccn[nH]1)CCO2
InChIInChI=1S/C20H20F4N6O4S2/c21-13-8-12-15(3-6-33-17(12)9-18(13)36(31,32)29-19-25-10-27-35-19)30-5-2-11(34-20(22,23)24)7-16(30)14-1-4-26-28-14/h1,4,8-11,15-16H,2-3,5-7H2,(H,26,28)(H,25,27,29)/t11-,15+,16+/m1/s1
InChIKeyGHHFNSPCCBUELW-RLCCDNCMSA-N
XLogP3.77
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.54
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-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-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 145285553) is (4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1ncns1)c1cc2c(cc1F)[C@@H](N1CC[C@@H](OC(F)(F)F)C[C@H]1c1ccn[nH]1)CCO2.
What is the InChIKey of (4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is GHHFNSPCCBUELW-RLCCDNCMSA-N. The full InChI is InChI=1S/C20H20F4N6O4S2/c21-13-8-12-15(3-6-33-17(12)9-18(13)36(31,32)29-19-25-10-27-35-19)30-5-2-11(34-20(22,23)24)7-16(30)14-1-4-26-28-14/h1,4,8-11,15-16H,2-3,5-7H2,(H,26,28)(H,25,27,29)/t11-,15+,16+/m1/s1.
What are the key properties of (4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
(4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 548.54 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 145285553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).