(2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide

C23H24ClF4N3O4 — CID 155263260

IUPAC(2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESC=C(CCn1cc(OC2CC(CC(F)(F)F)C2)cn1)NC(=O)[C@H]1C[C@@H](O)c2cc(Cl)c(F)cc2O1
InChIInChI=1S/C23H24ClF4N3O4/c1-12(30-22(33)21-8-19(32)16-6-17(24)18(25)7-20(16)35-21)2-3-31-11-15(10-29-31)34-14-4-13(5-14)9-23(26,27)28/h6-7,10-11,13-14,19,21,32H,1-5,8-9H2,(H,30,33)/t13?,14?,19-,21-/m1/s1
InChIKeyWLNCTCNABZODQY-LHLYLMPZSA-N
MW517.91 g/mol
LogP4.69
Rot. Bonds8

About (2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide

(2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 155263260) has the molecular formula C23H24ClF4N3O4 and a molecular weight of 517.91 g/mol. Its IUPAC name is (2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID155263260
Molecular FormulaC23H24ClF4N3O4
Molecular Weight517.91 g/mol
Exact Mass517.14
IUPAC Name(2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESC=C(CCn1cc(OC2CC(CC(F)(F)F)C2)cn1)NC(=O)[C@H]1C[C@@H](O)c2cc(Cl)c(F)cc2O1
InChIInChI=1S/C23H24ClF4N3O4/c1-12(30-22(33)21-8-19(32)16-6-17(24)18(25)7-20(16)35-21)2-3-31-11-15(10-29-31)34-14-4-13(5-14)9-23(26,27)28/h6-7,10-11,13-14,19,21,32H,1-5,8-9H2,(H,30,33)/t13?,14?,19-,21-/m1/s1
InChIKeyWLNCTCNABZODQY-LHLYLMPZSA-N
XLogP4.69
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.91
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 155263260) is (2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide is C=C(CCn1cc(OC2CC(CC(F)(F)F)C2)cn1)NC(=O)[C@H]1C[C@@H](O)c2cc(Cl)c(F)cc2O1.
What is the InChIKey of (2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is WLNCTCNABZODQY-LHLYLMPZSA-N. The full InChI is InChI=1S/C23H24ClF4N3O4/c1-12(30-22(33)21-8-19(32)16-6-17(24)18(25)7-20(16)35-21)2-3-31-11-15(10-29-31)34-14-4-13(5-14)9-23(26,27)28/h6-7,10-11,13-14,19,21,32H,1-5,8-9H2,(H,30,33)/t13?,14?,19-,21-/m1/s1.
What are the key properties of (2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide?
(2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 517.91 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155263260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).