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

C22H22ClF3N4O4 — CID 155254212

IUPAC(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)azetidin-1-yl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(NC12CC(n3cc(N4CC(OC(F)(F)F)C4)cn3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C22H22ClF3N4O4/c23-12-1-2-17-15(3-12)16(31)4-18(33-17)19(32)28-20-9-21(10-20,11-20)30-6-13(5-27-30)29-7-14(8-29)34-22(24,25)26/h1-3,5-6,14,16,18,31H,4,7-11H2,(H,28,32)/t16-,18-,20?,21?/m1/s1
InChIKeyAVKRKYIQXUIALV-SPNPKDGLSA-N
MW498.89 g/mol
LogP2.89
Rot. Bonds5

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

(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)azetidin-1-yl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 155254212) has the molecular formula C22H22ClF3N4O4 and a molecular weight of 498.89 g/mol. Its IUPAC name is (2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)azetidin-1-yl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)azetidin-1-yl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID155254212
Molecular FormulaC22H22ClF3N4O4
Molecular Weight498.89 g/mol
Exact Mass498.13
IUPAC Name(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)azetidin-1-yl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(NC12CC(n3cc(N4CC(OC(F)(F)F)C4)cn3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C22H22ClF3N4O4/c23-12-1-2-17-15(3-12)16(31)4-18(33-17)19(32)28-20-9-21(10-20,11-20)30-6-13(5-27-30)29-7-14(8-29)34-22(24,25)26/h1-3,5-6,14,16,18,31H,4,7-11H2,(H,28,32)/t16-,18-,20?,21?/m1/s1
InChIKeyAVKRKYIQXUIALV-SPNPKDGLSA-N
XLogP2.89
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.89
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)azetidin-1-yl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)azetidin-1-yl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 155254212) is (2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)azetidin-1-yl]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-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)azetidin-1-yl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)azetidin-1-yl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide is O=C(NC12CC(n3cc(N4CC(OC(F)(F)F)C4)cn3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)azetidin-1-yl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is AVKRKYIQXUIALV-SPNPKDGLSA-N. The full InChI is InChI=1S/C22H22ClF3N4O4/c23-12-1-2-17-15(3-12)16(31)4-18(33-17)19(32)28-20-9-21(10-20,11-20)30-6-13(5-27-30)29-7-14(8-29)34-22(24,25)26/h1-3,5-6,14,16,18,31H,4,7-11H2,(H,28,32)/t16-,18-,20?,21?/m1/s1.
What are the key properties of (2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)azetidin-1-yl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)azetidin-1-yl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 498.89 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)azetidin-1-yl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155254212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).