1-[[4-[[5-[4-(5-chloro-2H-indazol-3-yl)-2,3-dimethylbutanoyl]-3-pyridinyl]methyl]phenyl]methyl]pyridin-2-one

C31H29ClN4O2 — CID 123606457

IUPAC1-[[4-[[5-[4-(5-chloro-2H-indazol-3-yl)-2,3-dimethylbutanoyl]-3-pyridinyl]methyl]phenyl]methyl]pyridin-2-one
SMILESCC(Cc1[nH]nc2ccc(Cl)cc12)C(C)C(=O)c1cncc(Cc2ccc(Cn3ccccc3=O)cc2)c1
InChIInChI=1S/C31H29ClN4O2/c1-20(13-29-27-16-26(32)10-11-28(27)34-35-29)21(2)31(38)25-15-24(17-33-18-25)14-22-6-8-23(9-7-22)19-36-12-4-3-5-30(36)37/h3-12,15-18,20-21H,13-14,19H2,1-2H3,(H,34,35)
InChIKeyVDUBEGJQUOAENU-UHFFFAOYSA-N
MW525.05 g/mol
LogP6.11
Rot. Bonds9

About 1-[[4-[[5-[4-(5-chloro-2H-indazol-3-yl)-2,3-dimethylbutanoyl]-3-pyridinyl]methyl]phenyl]methyl]pyridin-2-one

1-[[4-[[5-[4-(5-chloro-2H-indazol-3-yl)-2,3-dimethylbutanoyl]-3-pyridinyl]methyl]phenyl]methyl]pyridin-2-one (PubChem CID 123606457) has the molecular formula C31H29ClN4O2 and a molecular weight of 525.05 g/mol. Its IUPAC name is 1-[[4-[[5-[4-(5-chloro-2H-indazol-3-yl)-2,3-dimethylbutanoyl]-3-pyridinyl]methyl]phenyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name1-[[4-[[5-[4-(5-chloro-2H-indazol-3-yl)-2,3-dimethylbutanoyl]-3-pyridinyl]methyl]phenyl]methyl]pyridin-2-one
PubChem CID123606457
Molecular FormulaC31H29ClN4O2
Molecular Weight525.05 g/mol
Exact Mass524.20
IUPAC Name1-[[4-[[5-[4-(5-chloro-2H-indazol-3-yl)-2,3-dimethylbutanoyl]-3-pyridinyl]methyl]phenyl]methyl]pyridin-2-one
SMILESCC(Cc1[nH]nc2ccc(Cl)cc12)C(C)C(=O)c1cncc(Cc2ccc(Cn3ccccc3=O)cc2)c1
InChIInChI=1S/C31H29ClN4O2/c1-20(13-29-27-16-26(32)10-11-28(27)34-35-29)21(2)31(38)25-15-24(17-33-18-25)14-22-6-8-23(9-7-22)19-36-12-4-3-5-30(36)37/h3-12,15-18,20-21H,13-14,19H2,1-2H3,(H,34,35)
InChIKeyVDUBEGJQUOAENU-UHFFFAOYSA-N
XLogP6.11
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.05
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[4-[[5-[4-(5-chloro-2H-indazol-3-yl)-2,3-dimethylbutanoyl]-3-pyridinyl]methyl]phenyl]methyl]pyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate
CID 118212371
ethane;methane;5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 144881175
N-[(5-chloro-2H-indazol-3-yl)methyl]-6-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-2-carboxamide
CID 118213198
methyl 2-(5-chloro-2H-indazol-3-yl)-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]anilino]acetate
CID 118212879
N-[2-amino-1-(5-methyl-2H-indazol-3-yl)-2-oxoethyl]-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide;N-[(5-methyl-2H-indazol-3-yl)methyl]-5-[N-methyl-4-[(2-oxo-1-pyridinyl)methyl]anilino]pyridine-3-carboxamide
CID 159447927
3-[[2-amino-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[(5-chloro-2H-indazol-3-yl)methyl]benzamide
CID 118212658
methyl 2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate
CID 175301664
N-[(E)-2-(4-chloro-2-methylphenyl)pent-2-enyl]-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 144881429
N-[(3-chloro-1H-indol-6-yl)methyl]-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 118213156
N-[(5-chloro-2H-indazol-3-yl)methyl]-5-[4-[(2-oxo-1-pyridinyl)methyl]anilino]pyridine-3-sulfonamide
CID 118213086
CID 144880972
CID 144880972
N-[(5-chloro-2H-indazol-3-yl)methyl]-4-methyl-3-oxo-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]piperazine-1-carboxamide
CID 118212479

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[5-[4-(5-chloro-2H-indazol-3-yl)-2,3-dimethylbutanoyl]-3-pyridinyl]methyl]phenyl]methyl]pyridin-2-one?
The IUPAC name of 1-[[4-[[5-[4-(5-chloro-2H-indazol-3-yl)-2,3-dimethylbutanoyl]-3-pyridinyl]methyl]phenyl]methyl]pyridin-2-one (CID 123606457) is 1-[[4-[[5-[4-(5-chloro-2H-indazol-3-yl)-2,3-dimethylbutanoyl]-3-pyridinyl]methyl]phenyl]methyl]pyridin-2-one.
What is the SMILES notation for 1-[[4-[[5-[4-(5-chloro-2H-indazol-3-yl)-2,3-dimethylbutanoyl]-3-pyridinyl]methyl]phenyl]methyl]pyridin-2-one?
The canonical SMILES for 1-[[4-[[5-[4-(5-chloro-2H-indazol-3-yl)-2,3-dimethylbutanoyl]-3-pyridinyl]methyl]phenyl]methyl]pyridin-2-one is CC(Cc1[nH]nc2ccc(Cl)cc12)C(C)C(=O)c1cncc(Cc2ccc(Cn3ccccc3=O)cc2)c1.
What is the InChIKey of 1-[[4-[[5-[4-(5-chloro-2H-indazol-3-yl)-2,3-dimethylbutanoyl]-3-pyridinyl]methyl]phenyl]methyl]pyridin-2-one?
The InChIKey is VDUBEGJQUOAENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O2/c1-20(13-29-27-16-26(32)10-11-28(27)34-35-29)21(2)31(38)25-15-24(17-33-18-25)14-22-6-8-23(9-7-22)19-36-12-4-3-5-30(36)37/h3-12,15-18,20-21H,13-14,19H2,1-2H3,(H,34,35).
What are the key properties of 1-[[4-[[5-[4-(5-chloro-2H-indazol-3-yl)-2,3-dimethylbutanoyl]-3-pyridinyl]methyl]phenyl]methyl]pyridin-2-one?
1-[[4-[[5-[4-(5-chloro-2H-indazol-3-yl)-2,3-dimethylbutanoyl]-3-pyridinyl]methyl]phenyl]methyl]pyridin-2-one has a molecular weight of 525.05 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[5-[4-(5-chloro-2H-indazol-3-yl)-2,3-dimethylbutanoyl]-3-pyridinyl]methyl]phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 123606457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).