[(3R)-1-methylpyrrolidin-3-yl] 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate

C28H31FN6O3 — CID 137302055

IUPAC[(3R)-1-methylpyrrolidin-3-yl] 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C)C(C(=O)O[C@@H]3CCN(C)C3)C4)n[nH]c2c1
InChIInChI=1S/C28H31FN6O3/c1-4-15-10-25(36)20(29)11-19(15)16-5-6-18-21(9-16)32-33-26(18)27-30-22-12-24(35(3)14-23(22)31-27)28(37)38-17-7-8-34(2)13-17/h5-6,9-11,17,24,36H,4,7-8,12-14H2,1-3H3,(H,30,31)(H,32,33)/t17-,24?/m1/s1
InChIKeySUXHSKSPHAKLRO-BPNWFJGMSA-N
MW518.59 g/mol
LogP3.63
Rot. Bonds5

About [(3R)-1-methylpyrrolidin-3-yl] 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate

[(3R)-1-methylpyrrolidin-3-yl] 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 137302055) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is [(3R)-1-methylpyrrolidin-3-yl] 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name[(3R)-1-methylpyrrolidin-3-yl] 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
PubChem CID137302055
Molecular FormulaC28H31FN6O3
Molecular Weight518.59 g/mol
Exact Mass518.24
IUPAC Name[(3R)-1-methylpyrrolidin-3-yl] 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C)C(C(=O)O[C@@H]3CCN(C)C3)C4)n[nH]c2c1
InChIInChI=1S/C28H31FN6O3/c1-4-15-10-25(36)20(29)11-19(15)16-5-6-18-21(9-16)32-33-26(18)27-30-22-12-24(35(3)14-23(22)31-27)28(37)38-17-7-8-34(2)13-17/h5-6,9-11,17,24,36H,4,7-8,12-14H2,1-3H3,(H,30,31)(H,32,33)/t17-,24?/m1/s1
InChIKeySUXHSKSPHAKLRO-BPNWFJGMSA-N
XLogP3.63
TPSA110.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-methylpyrrolidin-3-yl] 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of [(3R)-1-methylpyrrolidin-3-yl] 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate (CID 137302055) is [(3R)-1-methylpyrrolidin-3-yl] 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for [(3R)-1-methylpyrrolidin-3-yl] 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for [(3R)-1-methylpyrrolidin-3-yl] 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate is CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C)C(C(=O)O[C@@H]3CCN(C)C3)C4)n[nH]c2c1.
What is the InChIKey of [(3R)-1-methylpyrrolidin-3-yl] 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is SUXHSKSPHAKLRO-BPNWFJGMSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-4-15-10-25(36)20(29)11-19(15)16-5-6-18-21(9-16)32-33-26(18)27-30-22-12-24(35(3)14-23(22)31-27)28(37)38-17-7-8-34(2)13-17/h5-6,9-11,17,24,36H,4,7-8,12-14H2,1-3H3,(H,30,31)(H,32,33)/t17-,24?/m1/s1.
What are the key properties of [(3R)-1-methylpyrrolidin-3-yl] 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
[(3R)-1-methylpyrrolidin-3-yl] 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 518.59 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-methylpyrrolidin-3-yl] 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 137302055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).