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

C22H22F4N6O3S — CID 155552658

IUPAC(4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1cn[nH]c1)CCO2
InChIInChI=1S/C22H22F4N6O3S/c23-16-8-15-17(32-5-2-14(22(24,25)26)7-18(32)13-10-29-30-11-13)3-6-35-19(15)9-20(16)36(33,34)31-21-1-4-27-12-28-21/h1,4,8-12,14,17-18H,2-3,5-7H2,(H,29,30)(H,27,28,31)/t14-,17-,18+/m0/s1
InChIKeyGZWFWMDJUPEGQW-JCGIZDLHSA-N
MW526.52 g/mol
LogP3.98
Rot. Bonds5

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

(4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 155552658) has the molecular formula C22H22F4N6O3S and a molecular weight of 526.52 g/mol. Its IUPAC name is (4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID155552658
Molecular FormulaC22H22F4N6O3S
Molecular Weight526.52 g/mol
Exact Mass526.14
IUPAC Name(4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1cn[nH]c1)CCO2
InChIInChI=1S/C22H22F4N6O3S/c23-16-8-15-17(32-5-2-14(22(24,25)26)7-18(32)13-10-29-30-11-13)3-6-35-19(15)9-20(16)36(33,34)31-21-1-4-27-12-28-21/h1,4,8-12,14,17-18H,2-3,5-7H2,(H,29,30)(H,27,28,31)/t14-,17-,18+/m0/s1
InChIKeyGZWFWMDJUPEGQW-JCGIZDLHSA-N
XLogP3.98
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide (CID 155552658) is (4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-4-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-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1cn[nH]c1)CCO2.
What is the InChIKey of (4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is GZWFWMDJUPEGQW-JCGIZDLHSA-N. The full InChI is InChI=1S/C22H22F4N6O3S/c23-16-8-15-17(32-5-2-14(22(24,25)26)7-18(32)13-10-29-30-11-13)3-6-35-19(15)9-20(16)36(33,34)31-21-1-4-27-12-28-21/h1,4,8-12,14,17-18H,2-3,5-7H2,(H,29,30)(H,27,28,31)/t14-,17-,18+/m0/s1.
What are the key properties of (4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
(4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 526.52 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 155552658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).