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

C39H43ClN6O6 — CID 170645507

IUPAC1-[[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
SMILESCOc1cc(-n2ncc3c(-c4cccc(-c5cc(C)c(CN6CCC(C(=O)O)CC6)c(OC)n5)c4Cl)cccc32)nc(OC)c1CN1CC[C@@H](O)C1
InChIInChI=1S/C39H43ClN6O6/c1-23-17-32(42-37(51-3)30(23)21-44-14-11-24(12-15-44)39(48)49)28-9-5-8-27(36(28)40)26-7-6-10-33-29(26)19-41-46(33)35-18-34(50-2)31(38(43-35)52-4)22-45-16-13-25(47)20-45/h5-10,17-19,24-25,47H,11-16,20-22H2,1-4H3,(H,48,49)/t25-/m1/s1
InChIKeyKXSTWXQKOBEJGV-RUZDIDTESA-N
MW727.26 g/mol
LogP6.00
Rot. Bonds11

About 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

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 (PubChem CID 170645507) has the molecular formula C39H43ClN6O6 and a molecular weight of 727.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID170645507
Molecular FormulaC39H43ClN6O6
Molecular Weight727.26 g/mol
Exact Mass726.29
IUPAC Name1-[[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
SMILESCOc1cc(-n2ncc3c(-c4cccc(-c5cc(C)c(CN6CCC(C(=O)O)CC6)c(OC)n5)c4Cl)cccc32)nc(OC)c1CN1CC[C@@H](O)C1
InChIInChI=1S/C39H43ClN6O6/c1-23-17-32(42-37(51-3)30(23)21-44-14-11-24(12-15-44)39(48)49)28-9-5-8-27(36(28)40)26-7-6-10-33-29(26)19-41-46(33)35-18-34(50-2)31(38(43-35)52-4)22-45-16-13-25(47)20-45/h5-10,17-19,24-25,47H,11-16,20-22H2,1-4H3,(H,48,49)/t25-/m1/s1
InChIKeyKXSTWXQKOBEJGV-RUZDIDTESA-N
XLogP6.00
TPSA135.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.26
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
(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
1-[[4-[2-chloro-3-[2-chloro-3-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-4-carboxylic acid
CID 166832260
1-[[6-[2-chloro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 168812524
4-[[4-[2-chloro-3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid
CID 170645511
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
(3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[3-methyl-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 156560017
(3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[4-[[2-(1-hydroxyethylamino)ethylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 156560252
4-[[7-cyano-2-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 164566281

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-n2ncc3c(-c4cccc(-c5cc(C)c(CN6CCC(C(=O)O)CC6)c(OC)n5)c4Cl)cccc32)nc(OC)c1CN1CC[C@@H](O)C1.
What is the InChIKey of 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?
The InChIKey is KXSTWXQKOBEJGV-RUZDIDTESA-N. The full InChI is InChI=1S/C39H43ClN6O6/c1-23-17-32(42-37(51-3)30(23)21-44-14-11-24(12-15-44)39(48)49)28-9-5-8-27(36(28)40)26-7-6-10-33-29(26)19-41-46(33)35-18-34(50-2)31(38(43-35)52-4)22-45-16-13-25(47)20-45/h5-10,17-19,24-25,47H,11-16,20-22H2,1-4H3,(H,48,49)/t25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 727.26 g/mol, XLogP of 6.00, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170645507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).