[(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone

C23H22F7N3O — CID 155031799

IUPAC[(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
SMILESO=C([C@@H]1CCC2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC21)N1CCc2[nH]ncc2C1
InChIInChI=1S/C23H22F7N3O/c24-21(22(25,26)27,23(28,29)30)14-2-4-15-12(9-14)1-3-17-16(15)5-6-18(17)20(34)33-8-7-19-13(11-33)10-31-32-19/h2,4,9-10,16-18H,1,3,5-8,11H2,(H,31,32)/t16?,17?,18-/m1/s1
InChIKeyPNXMVAYNMNDVRW-DAWZGUTISA-N
MW489.44 g/mol
LogP5.34
Rot. Bonds2

About [(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone

[(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone (PubChem CID 155031799) has the molecular formula C23H22F7N3O and a molecular weight of 489.44 g/mol. Its IUPAC name is [(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
PubChem CID155031799
Molecular FormulaC23H22F7N3O
Molecular Weight489.44 g/mol
Exact Mass489.17
IUPAC Name[(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
SMILESO=C([C@@H]1CCC2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC21)N1CCc2[nH]ncc2C1
InChIInChI=1S/C23H22F7N3O/c24-21(22(25,26)27,23(28,29)30)14-2-4-15-12(9-14)1-3-17-16(15)5-6-18(17)20(34)33-8-7-19-13(11-33)10-31-32-19/h2,4,9-10,16-18H,1,3,5-8,11H2,(H,31,32)/t16?,17?,18-/m1/s1
InChIKeyPNXMVAYNMNDVRW-DAWZGUTISA-N
XLogP5.34
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.44
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone?
The IUPAC name of [(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone (CID 155031799) is [(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone.
What is the SMILES notation for [(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone?
The canonical SMILES for [(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone is O=C([C@@H]1CCC2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC21)N1CCc2[nH]ncc2C1.
What is the InChIKey of [(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone?
The InChIKey is PNXMVAYNMNDVRW-DAWZGUTISA-N. The full InChI is InChI=1S/C23H22F7N3O/c24-21(22(25,26)27,23(28,29)30)14-2-4-15-12(9-14)1-3-17-16(15)5-6-18(17)20(34)33-8-7-19-13(11-33)10-31-32-19/h2,4,9-10,16-18H,1,3,5-8,11H2,(H,31,32)/t16?,17?,18-/m1/s1.
What are the key properties of [(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone?
[(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone has a molecular weight of 489.44 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone is sourced from PubChem (CID 155031799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).