(5-chloro-2-pyridinyl)-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone

C27H30ClFN6O2 — CID 91669298

IUPAC(5-chloro-2-pyridinyl)-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
SMILESCCc1cc(O)c(F)cc1C1CCC2C(C1)NNC2c1nc2c([nH]1)CN(C(=O)c1ccc(Cl)cn1)CC2
InChIInChI=1S/C27H30ClFN6O2/c1-2-14-10-24(36)19(29)11-18(14)15-3-5-17-22(9-15)33-34-25(17)26-31-20-7-8-35(13-23(20)32-26)27(37)21-6-4-16(28)12-30-21/h4,6,10-12,15,17,22,25,33-34,36H,2-3,5,7-9,13H2,1H3,(H,31,32)
InChIKeyVCLWMINXTRSQIZ-UHFFFAOYSA-N
MW525.03 g/mol
LogP4.17
Rot. Bonds4

About (5-chloro-2-pyridinyl)-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone

(5-chloro-2-pyridinyl)-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone (PubChem CID 91669298) has the molecular formula C27H30ClFN6O2 and a molecular weight of 525.03 g/mol. Its IUPAC name is (5-chloro-2-pyridinyl)-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-pyridinyl)-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
PubChem CID91669298
Molecular FormulaC27H30ClFN6O2
Molecular Weight525.03 g/mol
Exact Mass524.21
IUPAC Name(5-chloro-2-pyridinyl)-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
SMILESCCc1cc(O)c(F)cc1C1CCC2C(C1)NNC2c1nc2c([nH]1)CN(C(=O)c1ccc(Cl)cn1)CC2
InChIInChI=1S/C27H30ClFN6O2/c1-2-14-10-24(36)19(29)11-18(14)15-3-5-17-22(9-15)33-34-25(17)26-31-20-7-8-35(13-23(20)32-26)27(37)21-6-4-16(28)12-30-21/h4,6,10-12,15,17,22,25,33-34,36H,2-3,5,7-9,13H2,1H3,(H,31,32)
InChIKeyVCLWMINXTRSQIZ-UHFFFAOYSA-N
XLogP4.17
TPSA106.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.03
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (5-chloro-2-pyridinyl)-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-pyridinyl)-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of (5-chloro-2-pyridinyl)-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone (CID 91669298) is (5-chloro-2-pyridinyl)-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for (5-chloro-2-pyridinyl)-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for (5-chloro-2-pyridinyl)-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone is CCc1cc(O)c(F)cc1C1CCC2C(C1)NNC2c1nc2c([nH]1)CN(C(=O)c1ccc(Cl)cn1)CC2.
What is the InChIKey of (5-chloro-2-pyridinyl)-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is VCLWMINXTRSQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6O2/c1-2-14-10-24(36)19(29)11-18(14)15-3-5-17-22(9-15)33-34-25(17)26-31-20-7-8-35(13-23(20)32-26)27(37)21-6-4-16(28)12-30-21/h4,6,10-12,15,17,22,25,33-34,36H,2-3,5,7-9,13H2,1H3,(H,31,32).
What are the key properties of (5-chloro-2-pyridinyl)-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?
(5-chloro-2-pyridinyl)-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 525.03 g/mol, XLogP of 4.17, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-pyridinyl)-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 91669298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).