(2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide

C23H22ClF4N3O4 — CID 155254230

IUPAC(2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(NC12CC(n3cc(C4CC(OC(F)(F)F)C4)cn3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)c(F)cc2O1
InChIInChI=1S/C23H22ClF4N3O4/c24-15-3-14-17(32)5-19(34-18(14)4-16(15)25)20(33)30-21-8-22(9-21,10-21)31-7-12(6-29-31)11-1-13(2-11)35-23(26,27)28/h3-4,6-7,11,13,17,19,32H,1-2,5,8-10H2,(H,30,33)/t11?,13?,17-,19-,21?,22?/m1/s1
InChIKeyBXSDCBVVTOERBB-AHAUZELDSA-N
MW515.89 g/mol
LogP4.09
Rot. Bonds5

About (2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide

(2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 155254230) has the molecular formula C23H22ClF4N3O4 and a molecular weight of 515.89 g/mol. Its IUPAC name is (2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID155254230
Molecular FormulaC23H22ClF4N3O4
Molecular Weight515.89 g/mol
Exact Mass515.12
IUPAC Name(2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(NC12CC(n3cc(C4CC(OC(F)(F)F)C4)cn3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)c(F)cc2O1
InChIInChI=1S/C23H22ClF4N3O4/c24-15-3-14-17(32)5-19(34-18(14)4-16(15)25)20(33)30-21-8-22(9-21,10-21)31-7-12(6-29-31)11-1-13(2-11)35-23(26,27)28/h3-4,6-7,11,13,17,19,32H,1-2,5,8-10H2,(H,30,33)/t11?,13?,17-,19-,21?,22?/m1/s1
InChIKeyBXSDCBVVTOERBB-AHAUZELDSA-N
XLogP4.09
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.89
LogP ≤ 54.09
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-[3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 155254230) is (2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide is O=C(NC12CC(n3cc(C4CC(OC(F)(F)F)C4)cn3)(C1)C2)[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-[3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is BXSDCBVVTOERBB-AHAUZELDSA-N. The full InChI is InChI=1S/C23H22ClF4N3O4/c24-15-3-14-17(32)5-19(34-18(14)4-16(15)25)20(33)30-21-8-22(9-21,10-21)31-7-12(6-29-31)11-1-13(2-11)35-23(26,27)28/h3-4,6-7,11,13,17,19,32H,1-2,5,8-10H2,(H,30,33)/t11?,13?,17-,19-,21?,22?/m1/s1.
What are the key properties of (2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
(2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 515.89 g/mol, XLogP of 4.09, 5 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-[3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155254230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).