(2S,4R)-4-hydroxy-N-[3-[4-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide

C25H20F6N4O4 — CID 163279369

IUPAC(2S,4R)-4-hydroxy-N-[3-[4-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(NC12CC(n3cc(-c4ccc(OC(F)(F)F)cn4)cn3)(C1)C2)[C@@H]1C[C@@H](O)c2cc(C(F)(F)F)ccc2O1
InChIInChI=1S/C25H20F6N4O4/c26-24(27,28)14-1-4-19-16(5-14)18(36)6-20(38-19)21(37)34-22-10-23(11-22,12-22)35-9-13(7-33-35)17-3-2-15(8-32-17)39-25(29,30)31/h1-5,7-9,18,20,36H,6,10-12H2,(H,34,37)/t18-,20+,22?,23?/m1/s1
InChIKeyAYCBQNZYOLHTPV-MDHDCJJKSA-N
MW554.45 g/mol
LogP4.49
Rot. Bonds5

About (2S,4R)-4-hydroxy-N-[3-[4-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide

(2S,4R)-4-hydroxy-N-[3-[4-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 163279369) has the molecular formula C25H20F6N4O4 and a molecular weight of 554.45 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-N-[3-[4-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-N-[3-[4-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID163279369
Molecular FormulaC25H20F6N4O4
Molecular Weight554.45 g/mol
Exact Mass554.14
IUPAC Name(2S,4R)-4-hydroxy-N-[3-[4-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(NC12CC(n3cc(-c4ccc(OC(F)(F)F)cn4)cn3)(C1)C2)[C@@H]1C[C@@H](O)c2cc(C(F)(F)F)ccc2O1
InChIInChI=1S/C25H20F6N4O4/c26-24(27,28)14-1-4-19-16(5-14)18(36)6-20(38-19)21(37)34-22-10-23(11-22,12-22)35-9-13(7-33-35)17-3-2-15(8-32-17)39-25(29,30)31/h1-5,7-9,18,20,36H,6,10-12H2,(H,34,37)/t18-,20+,22?,23?/m1/s1
InChIKeyAYCBQNZYOLHTPV-MDHDCJJKSA-N
XLogP4.49
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.45
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-4-hydroxy-N-[3-[4-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide with MolForge

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Related Compounds

(2R,4R)-4-hydroxy-N-[3-(5-methoxypyrazolo[3,4-c]pyridin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide
CID 163279475
(2S,4S)-6-chloro-4-hydroxy-N-[3-[4-(2-methoxypyrimidin-5-yl)pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 163279476
(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)cyclopentyl]oxypyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 163279325
(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)propoxyamino]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 170549290
(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[(3R)-3-(trifluoromethoxymethyl)pyrrolidin-1-yl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 163279711
(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[(3S)-3-(trifluoromethoxy)pyrrolidine-1-carbonyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 163279364
(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 163279570
(2R,4R)-6-chloro-N-[3-[4-[(3R)-3-(difluoromethoxy)pyrrolidine-1-carbonyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 163279310
(2R,4R)-6-chloro-N-[3-[4-[3-(difluoromethoxy)cyclobutyl]triazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 175728278
(2R,4R)-6-chloro-4-hydroxy-N-[3-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155254587
(2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]triazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 175728199
(2R,4R)-6-chloro-N-[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155256995

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-N-[3-[4-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-N-[3-[4-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide (CID 163279369) is (2S,4R)-4-hydroxy-N-[3-[4-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-N-[3-[4-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-N-[3-[4-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide is O=C(NC12CC(n3cc(-c4ccc(OC(F)(F)F)cn4)cn3)(C1)C2)[C@@H]1C[C@@H](O)c2cc(C(F)(F)F)ccc2O1.
What is the InChIKey of (2S,4R)-4-hydroxy-N-[3-[4-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is AYCBQNZYOLHTPV-MDHDCJJKSA-N. The full InChI is InChI=1S/C25H20F6N4O4/c26-24(27,28)14-1-4-19-16(5-14)18(36)6-20(38-19)21(37)34-22-10-23(11-22,12-22)35-9-13(7-33-35)17-3-2-15(8-32-17)39-25(29,30)31/h1-5,7-9,18,20,36H,6,10-12H2,(H,34,37)/t18-,20+,22?,23?/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-N-[3-[4-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide?
(2S,4R)-4-hydroxy-N-[3-[4-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 554.45 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-N-[3-[4-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 163279369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).