N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide

C33H39N7O4S — CID 139543684

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide
SMILESC=CCC1(S(=O)(=O)n2nc(C)c3c(C(=O)NCc4c(C)cc(C)[nH]c4=O)cc(-c4ccc(N5CCN(C)CC5)nc4)cc32)CC1
InChIInChI=1S/C33H39N7O4S/c1-6-9-33(10-11-33)45(43,44)40-28-18-25(24-7-8-29(34-19-24)39-14-12-38(5)13-15-39)17-26(30(28)23(4)37-40)31(41)35-20-27-21(2)16-22(3)36-32(27)42/h6-8,16-19H,1,9-15,20H2,2-5H3,(H,35,41)(H,36,42)
InChIKeySMZHMYWXZCWMOM-UHFFFAOYSA-N
MW629.79 g/mol
LogP3.68
Rot. Bonds9

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide (PubChem CID 139543684) has the molecular formula C33H39N7O4S and a molecular weight of 629.79 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide
PubChem CID139543684
Molecular FormulaC33H39N7O4S
Molecular Weight629.79 g/mol
Exact Mass629.28
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide
SMILESC=CCC1(S(=O)(=O)n2nc(C)c3c(C(=O)NCc4c(C)cc(C)[nH]c4=O)cc(-c4ccc(N5CCN(C)CC5)nc4)cc32)CC1
InChIInChI=1S/C33H39N7O4S/c1-6-9-33(10-11-33)45(43,44)40-28-18-25(24-7-8-29(34-19-24)39-14-12-38(5)13-15-39)17-26(30(28)23(4)37-40)31(41)35-20-27-21(2)16-22(3)36-32(27)42/h6-8,16-19H,1,9-15,20H2,2-5H3,(H,35,41)(H,36,42)
InChIKeySMZHMYWXZCWMOM-UHFFFAOYSA-N
XLogP3.68
TPSA133.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.79
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide (CID 139543684) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide is C=CCC1(S(=O)(=O)n2nc(C)c3c(C(=O)NCc4c(C)cc(C)[nH]c4=O)cc(-c4ccc(N5CCN(C)CC5)nc4)cc32)CC1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide?
The InChIKey is SMZHMYWXZCWMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O4S/c1-6-9-33(10-11-33)45(43,44)40-28-18-25(24-7-8-29(34-19-24)39-14-12-38(5)13-15-39)17-26(30(28)23(4)37-40)31(41)35-20-27-21(2)16-22(3)36-32(27)42/h6-8,16-19H,1,9-15,20H2,2-5H3,(H,35,41)(H,36,42).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide has a molecular weight of 629.79 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide is sourced from PubChem (CID 139543684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).