1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl]indazole-3-carboxamide

C34H38N8O4 — CID 155562023

IUPAC1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl]indazole-3-carboxamide
SMILESCOc1ccc2c(C(=O)Nc3ccc(NC(=O)c4nn(C5CCN(C(=O)NC(C)(C)C)CC5)c5ccccc45)cc3C)cnn2c1
InChIInChI=1S/C34H38N8O4/c1-21-18-22(10-12-27(21)37-31(43)26-19-35-41-20-24(46-5)11-13-28(26)41)36-32(44)30-25-8-6-7-9-29(25)42(39-30)23-14-16-40(17-15-23)33(45)38-34(2,3)4/h6-13,18-20,23H,14-17H2,1-5H3,(H,36,44)(H,37,43)(H,38,45)
InChIKeyDEGODTVDGRTRCG-UHFFFAOYSA-N
MW622.73 g/mol
LogP5.65
Rot. Bonds6

About 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl]indazole-3-carboxamide

1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl]indazole-3-carboxamide (PubChem CID 155562023) has the molecular formula C34H38N8O4 and a molecular weight of 622.73 g/mol. Its IUPAC name is 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl]indazole-3-carboxamide
PubChem CID155562023
Molecular FormulaC34H38N8O4
Molecular Weight622.73 g/mol
Exact Mass622.30
IUPAC Name1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl]indazole-3-carboxamide
SMILESCOc1ccc2c(C(=O)Nc3ccc(NC(=O)c4nn(C5CCN(C(=O)NC(C)(C)C)CC5)c5ccccc45)cc3C)cnn2c1
InChIInChI=1S/C34H38N8O4/c1-21-18-22(10-12-27(21)37-31(43)26-19-35-41-20-24(46-5)11-13-28(26)41)36-32(44)30-25-8-6-7-9-29(25)42(39-30)23-14-16-40(17-15-23)33(45)38-34(2,3)4/h6-13,18-20,23H,14-17H2,1-5H3,(H,36,44)(H,37,43)(H,38,45)
InChIKeyDEGODTVDGRTRCG-UHFFFAOYSA-N
XLogP5.65
TPSA134.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.73
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl]indazole-3-carboxamide?
The IUPAC name of 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl]indazole-3-carboxamide (CID 155562023) is 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl]indazole-3-carboxamide?
The canonical SMILES for 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl]indazole-3-carboxamide is COc1ccc2c(C(=O)Nc3ccc(NC(=O)c4nn(C5CCN(C(=O)NC(C)(C)C)CC5)c5ccccc45)cc3C)cnn2c1.
What is the InChIKey of 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl]indazole-3-carboxamide?
The InChIKey is DEGODTVDGRTRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O4/c1-21-18-22(10-12-27(21)37-31(43)26-19-35-41-20-24(46-5)11-13-28(26)41)36-32(44)30-25-8-6-7-9-29(25)42(39-30)23-14-16-40(17-15-23)33(45)38-34(2,3)4/h6-13,18-20,23H,14-17H2,1-5H3,(H,36,44)(H,37,43)(H,38,45).
What are the key properties of 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl]indazole-3-carboxamide?
1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl]indazole-3-carboxamide has a molecular weight of 622.73 g/mol, XLogP of 5.65, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl]indazole-3-carboxamide is sourced from PubChem (CID 155562023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).