2-[1-[[6-[2-chloro-3-[1-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidin-4-yl]acetic acid

C39H43ClN6O6 — CID 170645257

IUPAC2-[1-[[6-[2-chloro-3-[1-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidin-4-yl]acetic acid
SMILESCOc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN6CCC(CC(=O)O)CC6)c(OC)n5)c4Cl)cccc32)nc(OC)c1CN1CC[C@@H](O)C1
InChIInChI=1S/C39H43ClN6O6/c1-50-34-19-35(43-39(52-3)31(34)23-45-17-14-26(47)22-45)46-33-9-5-6-27(30(33)20-41-46)28-7-4-8-29(37(28)40)32-11-10-25(38(42-32)51-2)21-44-15-12-24(13-16-44)18-36(48)49/h4-11,19-20,24,26,47H,12-18,21-23H2,1-3H3,(H,48,49)/t26-/m1/s1
InChIKeyWAONOBVYMDKKDS-AREMUKBSSA-N
MW727.26 g/mol
LogP6.08
Rot. Bonds12

About 2-[1-[[6-[2-chloro-3-[1-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidin-4-yl]acetic acid

2-[1-[[6-[2-chloro-3-[1-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 170645257) has the molecular formula C39H43ClN6O6 and a molecular weight of 727.26 g/mol. Its IUPAC name is 2-[1-[[6-[2-chloro-3-[1-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[6-[2-chloro-3-[1-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidin-4-yl]acetic acid
PubChem CID170645257
Molecular FormulaC39H43ClN6O6
Molecular Weight727.26 g/mol
Exact Mass726.29
IUPAC Name2-[1-[[6-[2-chloro-3-[1-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidin-4-yl]acetic acid
SMILESCOc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN6CCC(CC(=O)O)CC6)c(OC)n5)c4Cl)cccc32)nc(OC)c1CN1CC[C@@H](O)C1
InChIInChI=1S/C39H43ClN6O6/c1-50-34-19-35(43-39(52-3)31(34)23-45-17-14-26(47)22-45)46-33-9-5-6-27(30(33)20-41-46)28-7-4-8-29(37(28)40)32-11-10-25(38(42-32)51-2)21-44-15-12-24(13-16-44)18-36(48)49/h4-11,19-20,24,26,47H,12-18,21-23H2,1-3H3,(H,48,49)/t26-/m1/s1
InChIKeyWAONOBVYMDKKDS-AREMUKBSSA-N
XLogP6.08
TPSA135.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.26
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[1-[[6-[2-chloro-3-[1-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidin-4-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[[6-[2-chloro-3-[1-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]piperidine-4-carboxylic acid
CID 170645507
(3R)-1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
CID 164566473
4-[[6-[2-chloro-3-[1-[5-[[cyclohexyl(methyl)amino]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl-methylamino]oxan-3-ol
CID 170645343
2-[[6-[2-chloro-3-[1-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol
CID 164566332
(5S)-5-[[[4-[4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 177379898
1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-cyclopropyl-3-methylazetidine-3-carboxamide
CID 164566356
1-[4-[[6-[3-[3-[5-[(4-acetylpiperazin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]ethanone
CID 146207008
4-[[6-[2-chloro-3-[1-[5-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl-methylamino]cyclohexane-1-carboxylic acid
CID 170645316
2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid
CID 158448013
8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166516520
8-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166693939
(3aS,7aR)-6-[[6-[3-[3-[5-[[(3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-6-yl]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-2-one
CID 146206833

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-[2-chloro-3-[1-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[6-[2-chloro-3-[1-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidin-4-yl]acetic acid (CID 170645257) is 2-[1-[[6-[2-chloro-3-[1-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[6-[2-chloro-3-[1-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[6-[2-chloro-3-[1-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidin-4-yl]acetic acid is COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN6CCC(CC(=O)O)CC6)c(OC)n5)c4Cl)cccc32)nc(OC)c1CN1CC[C@@H](O)C1.
What is the InChIKey of 2-[1-[[6-[2-chloro-3-[1-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is WAONOBVYMDKKDS-AREMUKBSSA-N. The full InChI is InChI=1S/C39H43ClN6O6/c1-50-34-19-35(43-39(52-3)31(34)23-45-17-14-26(47)22-45)46-33-9-5-6-27(30(33)20-41-46)28-7-4-8-29(37(28)40)32-11-10-25(38(42-32)51-2)21-44-15-12-24(13-16-44)18-36(48)49/h4-11,19-20,24,26,47H,12-18,21-23H2,1-3H3,(H,48,49)/t26-/m1/s1.
What are the key properties of 2-[1-[[6-[2-chloro-3-[1-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidin-4-yl]acetic acid?
2-[1-[[6-[2-chloro-3-[1-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 727.26 g/mol, XLogP of 6.08, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-[2-chloro-3-[1-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 170645257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).