[3-(dimethylamino)-3-methylazetidin-1-yl]-[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]methanone

C31H38FN7O2 — CID 137302020

IUPAC[3-(dimethylamino)-3-methylazetidin-1-yl]-[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]methanone
SMILESCCCN1Cc2[nH]c(-c3n[nH]c4cc(-c5cc(F)c(O)cc5CC)ccc34)nc2C[C@H]1C(=O)N1CC(C)(N(C)C)C1
InChIInChI=1S/C31H38FN7O2/c1-6-10-38-15-25-24(14-26(38)30(41)39-16-31(3,17-39)37(4)5)33-29(34-25)28-20-9-8-19(11-23(20)35-36-28)21-13-22(32)27(40)12-18(21)7-2/h8-9,11-13,26,40H,6-7,10,14-17H2,1-5H3,(H,33,34)(H,35,36)/t26-/m0/s1
InChIKeyAMQJRDKUJJLKCK-SANMLTNESA-N
MW559.69 g/mol
LogP4.33
Rot. Bonds7

About [3-(dimethylamino)-3-methylazetidin-1-yl]-[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]methanone

[3-(dimethylamino)-3-methylazetidin-1-yl]-[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]methanone (PubChem CID 137302020) has the molecular formula C31H38FN7O2 and a molecular weight of 559.69 g/mol. Its IUPAC name is [3-(dimethylamino)-3-methylazetidin-1-yl]-[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[3-(dimethylamino)-3-methylazetidin-1-yl]-[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]methanone
PubChem CID137302020
Molecular FormulaC31H38FN7O2
Molecular Weight559.69 g/mol
Exact Mass559.31
IUPAC Name[3-(dimethylamino)-3-methylazetidin-1-yl]-[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]methanone
SMILESCCCN1Cc2[nH]c(-c3n[nH]c4cc(-c5cc(F)c(O)cc5CC)ccc34)nc2C[C@H]1C(=O)N1CC(C)(N(C)C)C1
InChIInChI=1S/C31H38FN7O2/c1-6-10-38-15-25-24(14-26(38)30(41)39-16-31(3,17-39)37(4)5)33-29(34-25)28-20-9-8-19(11-23(20)35-36-28)21-13-22(32)27(40)12-18(21)7-2/h8-9,11-13,26,40H,6-7,10,14-17H2,1-5H3,(H,33,34)(H,35,36)/t26-/m0/s1
InChIKeyAMQJRDKUJJLKCK-SANMLTNESA-N
XLogP4.33
TPSA104.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.69
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-3-methylazetidin-1-yl]-[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]methanone?
The IUPAC name of [3-(dimethylamino)-3-methylazetidin-1-yl]-[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]methanone (CID 137302020) is [3-(dimethylamino)-3-methylazetidin-1-yl]-[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]methanone.
What is the SMILES notation for [3-(dimethylamino)-3-methylazetidin-1-yl]-[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]methanone?
The canonical SMILES for [3-(dimethylamino)-3-methylazetidin-1-yl]-[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]methanone is CCCN1Cc2[nH]c(-c3n[nH]c4cc(-c5cc(F)c(O)cc5CC)ccc34)nc2C[C@H]1C(=O)N1CC(C)(N(C)C)C1.
What is the InChIKey of [3-(dimethylamino)-3-methylazetidin-1-yl]-[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]methanone?
The InChIKey is AMQJRDKUJJLKCK-SANMLTNESA-N. The full InChI is InChI=1S/C31H38FN7O2/c1-6-10-38-15-25-24(14-26(38)30(41)39-16-31(3,17-39)37(4)5)33-29(34-25)28-20-9-8-19(11-23(20)35-36-28)21-13-22(32)27(40)12-18(21)7-2/h8-9,11-13,26,40H,6-7,10,14-17H2,1-5H3,(H,33,34)(H,35,36)/t26-/m0/s1.
What are the key properties of [3-(dimethylamino)-3-methylazetidin-1-yl]-[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]methanone?
[3-(dimethylamino)-3-methylazetidin-1-yl]-[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]methanone has a molecular weight of 559.69 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-3-methylazetidin-1-yl]-[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]methanone is sourced from PubChem (CID 137302020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).