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

C33H41F2N7O4S — CID 155922263

IUPAC3-(difluoromethyl)-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide
SMILESC=CCC1(S(=O)(=O)n2nc(C(F)F)c3c(C(=O)NCC4C(=O)NC(C)CC4C)cc(-c4ccc(N5CCN(C)CC5)nc4)cc32)CC1
InChIInChI=1S/C33H41F2N7O4S/c1-5-8-33(9-10-33)47(45,46)42-26-17-23(22-6-7-27(36-18-22)41-13-11-40(4)12-14-41)16-24(28(26)29(39-42)30(34)35)31(43)37-19-25-20(2)15-21(3)38-32(25)44/h5-7,16-18,20-21,25,30H,1,8-15,19H2,2-4H3,(H,37,43)(H,38,44)
InChIKeyZSHMWRFKIKGMCB-UHFFFAOYSA-N
MW669.80 g/mol
LogP3.96
Rot. Bonds10

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

3-(difluoromethyl)-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide (PubChem CID 155922263) has the molecular formula C33H41F2N7O4S and a molecular weight of 669.80 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide
PubChem CID155922263
Molecular FormulaC33H41F2N7O4S
Molecular Weight669.80 g/mol
Exact Mass669.29
IUPAC Name3-(difluoromethyl)-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide
SMILESC=CCC1(S(=O)(=O)n2nc(C(F)F)c3c(C(=O)NCC4C(=O)NC(C)CC4C)cc(-c4ccc(N5CCN(C)CC5)nc4)cc32)CC1
InChIInChI=1S/C33H41F2N7O4S/c1-5-8-33(9-10-33)47(45,46)42-26-17-23(22-6-7-27(36-18-22)41-13-11-40(4)12-14-41)16-24(28(26)29(39-42)30(34)35)31(43)37-19-25-20(2)15-21(3)38-32(25)44/h5-7,16-18,20-21,25,30H,1,8-15,19H2,2-4H3,(H,37,43)(H,38,44)
InChIKeyZSHMWRFKIKGMCB-UHFFFAOYSA-N
XLogP3.96
TPSA129.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.80
LogP ≤ 53.96
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 3-(difluoromethyl)-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide (CID 155922263) is 3-(difluoromethyl)-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)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(F)F)c3c(C(=O)NCC4C(=O)NC(C)CC4C)cc(-c4ccc(N5CCN(C)CC5)nc4)cc32)CC1.
What is the InChIKey of 3-(difluoromethyl)-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide?
The InChIKey is ZSHMWRFKIKGMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F2N7O4S/c1-5-8-33(9-10-33)47(45,46)42-26-17-23(22-6-7-27(36-18-22)41-13-11-40(4)12-14-41)16-24(28(26)29(39-42)30(34)35)31(43)37-19-25-20(2)15-21(3)38-32(25)44/h5-7,16-18,20-21,25,30H,1,8-15,19H2,2-4H3,(H,37,43)(H,38,44).
What are the key properties of 3-(difluoromethyl)-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide?
3-(difluoromethyl)-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide has a molecular weight of 669.80 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide is sourced from PubChem (CID 155922263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).