methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate

C29H26ClN5O3 — CID 118212371

IUPACmethyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate
SMILESCOC(=O)C(NCc1[nH]nc2ccc(Cl)cc12)c1cncc(Cc2ccc(Cn3ccccc3=O)cc2)c1
InChIInChI=1S/C29H26ClN5O3/c1-38-29(37)28(32-17-26-24-14-23(30)9-10-25(24)33-34-26)22-13-21(15-31-16-22)12-19-5-7-20(8-6-19)18-35-11-3-2-4-27(35)36/h2-11,13-16,28,32H,12,17-18H2,1H3,(H,33,34)
InChIKeyNBKIGWIIJKOEOE-UHFFFAOYSA-N
MW528.01 g/mol
LogP4.42
Rot. Bonds9

About methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate

methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate (PubChem CID 118212371) has the molecular formula C29H26ClN5O3 and a molecular weight of 528.01 g/mol. Its IUPAC name is methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate
PubChem CID118212371
Molecular FormulaC29H26ClN5O3
Molecular Weight528.01 g/mol
Exact Mass527.17
IUPAC Namemethyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate
SMILESCOC(=O)C(NCc1[nH]nc2ccc(Cl)cc12)c1cncc(Cc2ccc(Cn3ccccc3=O)cc2)c1
InChIInChI=1S/C29H26ClN5O3/c1-38-29(37)28(32-17-26-24-14-23(30)9-10-25(24)33-34-26)22-13-21(15-31-16-22)12-19-5-7-20(8-6-19)18-35-11-3-2-4-27(35)36/h2-11,13-16,28,32H,12,17-18H2,1H3,(H,33,34)
InChIKeyNBKIGWIIJKOEOE-UHFFFAOYSA-N
XLogP4.42
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.01
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate with MolForge

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Related Compounds

4-chloro-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-2-carboxamide
CID 22978184
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 127045933
N-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 127046246
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 127047019
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 127047027
methyl 3-[[3-[(E)-2-(5-chloro-1-methylindol-3-yl)ethenyl]-1H-pyrazol-5-yl]methylamino]cyclohexane-1-carboxylate
CID 44329172
methyl 3-[[3-[(Z)-2-(5-chloro-1-methylindol-3-yl)ethenyl]-1H-pyrazol-5-yl]methylamino]cyclohexane-1-carboxylate
CID 10025519
US10981893, Example 12
CID 124173176
US10981893, Example 13
CID 124173181
US10981893, Example 11
CID 124173194
US10981893, Example 4
CID 124173320
US10981893, Example 5
CID 124173393

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate (CID 118212371) is methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate is COC(=O)C(NCc1[nH]nc2ccc(Cl)cc12)c1cncc(Cc2ccc(Cn3ccccc3=O)cc2)c1.
What is the InChIKey of methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate?
The InChIKey is NBKIGWIIJKOEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O3/c1-38-29(37)28(32-17-26-24-14-23(30)9-10-25(24)33-34-26)22-13-21(15-31-16-22)12-19-5-7-20(8-6-19)18-35-11-3-2-4-27(35)36/h2-11,13-16,28,32H,12,17-18H2,1H3,(H,33,34).
What are the key properties of methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate?
methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate has a molecular weight of 528.01 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate is sourced from PubChem (CID 118212371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).