N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-yl-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxamide

C31H39N7O2 — CID 139211326

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-yl-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(C)C)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIInChI=1S/C31H39N7O2/c1-19(2)36-9-11-37(12-10-36)29-8-7-23(16-32-29)24-14-25(27-18-34-38(20(3)4)28(27)15-24)30(39)33-17-26-21(5)13-22(6)35-31(26)40/h7-8,13-16,18-20H,9-12,17H2,1-6H3,(H,33,39)(H,35,40)
InChIKeyXHJAGCFBPKQPDU-UHFFFAOYSA-N
MW541.70 g/mol
LogP4.44
Rot. Bonds7

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-yl-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-yl-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxamide (PubChem CID 139211326) has the molecular formula C31H39N7O2 and a molecular weight of 541.70 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-yl-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-yl-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxamide
PubChem CID139211326
Molecular FormulaC31H39N7O2
Molecular Weight541.70 g/mol
Exact Mass541.32
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-yl-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(C)C)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIInChI=1S/C31H39N7O2/c1-19(2)36-9-11-37(12-10-36)29-8-7-23(16-32-29)24-14-25(27-18-34-38(20(3)4)28(27)15-24)30(39)33-17-26-21(5)13-22(6)35-31(26)40/h7-8,13-16,18-20H,9-12,17H2,1-6H3,(H,33,39)(H,35,40)
InChIKeyXHJAGCFBPKQPDU-UHFFFAOYSA-N
XLogP4.44
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-yl-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-yl-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxamide (CID 139211326) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-yl-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-yl-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-yl-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(C)C)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-yl-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxamide?
The InChIKey is XHJAGCFBPKQPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O2/c1-19(2)36-9-11-37(12-10-36)29-8-7-23(16-32-29)24-14-25(27-18-34-38(20(3)4)28(27)15-24)30(39)33-17-26-21(5)13-22(6)35-31(26)40/h7-8,13-16,18-20H,9-12,17H2,1-6H3,(H,33,39)(H,35,40).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-yl-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-yl-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxamide has a molecular weight of 541.70 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-yl-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxamide is sourced from PubChem (CID 139211326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).