(2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one

C23H24BrN5O — CID 146676824

IUPAC(2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ncc(Br)cc2[C@]12C[C@H]2C1CCC2C(/C=C/c3cccnc3)NNC2C1
InChIInChI=1S/C23H24BrN5O/c24-15-9-17-21(26-12-15)27-22(30)23(17)10-18(23)14-4-5-16-19(28-29-20(16)8-14)6-3-13-2-1-7-25-11-13/h1-3,6-7,9,11-12,14,16,18-20,28-29H,4-5,8,10H2,(H,26,27,30)/b6-3+/t14?,16?,18-,19?,20?,23-/m0/s1
InChIKeySJJDUSHDOOWLMW-SMKGXTNISA-N
MW466.38 g/mol
LogP3.42
Rot. Bonds3

About (2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one

(2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one (PubChem CID 146676824) has the molecular formula C23H24BrN5O and a molecular weight of 466.38 g/mol. Its IUPAC name is (2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one
PubChem CID146676824
Molecular FormulaC23H24BrN5O
Molecular Weight466.38 g/mol
Exact Mass465.12
IUPAC Name(2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ncc(Br)cc2[C@]12C[C@H]2C1CCC2C(/C=C/c3cccnc3)NNC2C1
InChIInChI=1S/C23H24BrN5O/c24-15-9-17-21(26-12-15)27-22(30)23(17)10-18(23)14-4-5-16-19(28-29-20(16)8-14)6-3-13-2-1-7-25-11-13/h1-3,6-7,9,11-12,14,16,18-20,28-29H,4-5,8,10H2,(H,26,27,30)/b6-3+/t14?,16?,18-,19?,20?,23-/m0/s1
InChIKeySJJDUSHDOOWLMW-SMKGXTNISA-N
XLogP3.42
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one with MolForge

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Related Compounds

US9907800, Example A207
CID 145866333
US9907800, Example A210
CID 145866335
US10358436, Example A207
CID 146676888
5-pyridin-3-yl-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 155802803
5-pyridin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 155802804
N-(3,5-difluoro-2-pyridinyl)-5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 155802809
US9907800, Example A12
CID 58486134
US9907800, Example A18
CID 145866204
US9907800, Example A19
CID 145866205
US9907800, Example A27
CID 145866211
US9907800, Example A93
CID 145866251
US9907800, Example A157
CID 145866296

Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one (CID 146676824) is (2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one is O=C1Nc2ncc(Br)cc2[C@]12C[C@H]2C1CCC2C(/C=C/c3cccnc3)NNC2C1.
What is the InChIKey of (2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one?
The InChIKey is SJJDUSHDOOWLMW-SMKGXTNISA-N. The full InChI is InChI=1S/C23H24BrN5O/c24-15-9-17-21(26-12-15)27-22(30)23(17)10-18(23)14-4-5-16-19(28-29-20(16)8-14)6-3-13-2-1-7-25-11-13/h1-3,6-7,9,11-12,14,16,18-20,28-29H,4-5,8,10H2,(H,26,27,30)/b6-3+/t14?,16?,18-,19?,20?,23-/m0/s1.
What are the key properties of (2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one?
(2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one has a molecular weight of 466.38 g/mol, XLogP of 3.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 146676824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).