N-[[4-(difluoromethoxy)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonyl-2-pyridin-3-ylindole-4-carboxamide

C34H38F2N6O5S — CID 139530111

IUPACN-[[4-(difluoromethoxy)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonyl-2-pyridin-3-ylindole-4-carboxamide
SMILESC=CCC1(S(=O)(=O)n2c(-c3cccnc3)c(C)c3c(C(=O)NCc4c(OC(F)F)cc(C)[nH]c4=O)cc(N4CCN(C)CC4)cc32)CC1
InChIInChI=1S/C34H38F2N6O5S/c1-5-8-34(9-10-34)48(45,46)42-27-18-24(41-14-12-40(4)13-15-41)17-25(29(27)22(3)30(42)23-7-6-11-37-19-23)31(43)38-20-26-28(47-33(35)36)16-21(2)39-32(26)44/h5-7,11,16-19,33H,1,8-10,12-15,20H2,2-4H3,(H,38,43)(H,39,44)
InChIKeyLLCUQSBQPOLXPB-UHFFFAOYSA-N
MW680.78 g/mol
LogP4.58
Rot. Bonds11

About N-[[4-(difluoromethoxy)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonyl-2-pyridin-3-ylindole-4-carboxamide

N-[[4-(difluoromethoxy)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonyl-2-pyridin-3-ylindole-4-carboxamide (PubChem CID 139530111) has the molecular formula C34H38F2N6O5S and a molecular weight of 680.78 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonyl-2-pyridin-3-ylindole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonyl-2-pyridin-3-ylindole-4-carboxamide
PubChem CID139530111
Molecular FormulaC34H38F2N6O5S
Molecular Weight680.78 g/mol
Exact Mass680.26
IUPAC NameN-[[4-(difluoromethoxy)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonyl-2-pyridin-3-ylindole-4-carboxamide
SMILESC=CCC1(S(=O)(=O)n2c(-c3cccnc3)c(C)c3c(C(=O)NCc4c(OC(F)F)cc(C)[nH]c4=O)cc(N4CCN(C)CC4)cc32)CC1
InChIInChI=1S/C34H38F2N6O5S/c1-5-8-34(9-10-34)48(45,46)42-27-18-24(41-14-12-40(4)13-15-41)17-25(29(27)22(3)30(42)23-7-6-11-37-19-23)31(43)38-20-26-28(47-33(35)36)16-21(2)39-32(26)44/h5-7,11,16-19,33H,1,8-10,12-15,20H2,2-4H3,(H,38,43)(H,39,44)
InChIKeyLLCUQSBQPOLXPB-UHFFFAOYSA-N
XLogP4.58
TPSA129.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.78
LogP ≤ 54.58
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-(difluoromethoxy)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonyl-2-pyridin-3-ylindole-4-carboxamide?
The IUPAC name of N-[[4-(difluoromethoxy)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonyl-2-pyridin-3-ylindole-4-carboxamide (CID 139530111) is N-[[4-(difluoromethoxy)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonyl-2-pyridin-3-ylindole-4-carboxamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonyl-2-pyridin-3-ylindole-4-carboxamide?
The canonical SMILES for N-[[4-(difluoromethoxy)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonyl-2-pyridin-3-ylindole-4-carboxamide is C=CCC1(S(=O)(=O)n2c(-c3cccnc3)c(C)c3c(C(=O)NCc4c(OC(F)F)cc(C)[nH]c4=O)cc(N4CCN(C)CC4)cc32)CC1.
What is the InChIKey of N-[[4-(difluoromethoxy)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonyl-2-pyridin-3-ylindole-4-carboxamide?
The InChIKey is LLCUQSBQPOLXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N6O5S/c1-5-8-34(9-10-34)48(45,46)42-27-18-24(41-14-12-40(4)13-15-41)17-25(29(27)22(3)30(42)23-7-6-11-37-19-23)31(43)38-20-26-28(47-33(35)36)16-21(2)39-32(26)44/h5-7,11,16-19,33H,1,8-10,12-15,20H2,2-4H3,(H,38,43)(H,39,44).
What are the key properties of N-[[4-(difluoromethoxy)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonyl-2-pyridin-3-ylindole-4-carboxamide?
N-[[4-(difluoromethoxy)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonyl-2-pyridin-3-ylindole-4-carboxamide has a molecular weight of 680.78 g/mol, XLogP of 4.58, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonyl-2-pyridin-3-ylindole-4-carboxamide is sourced from PubChem (CID 139530111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).