1-[(1R)-1-(4-methoxycyclohexyl)ethyl]-2-methyl-N-[[6-methyl-2-oxo-4-(trideuteriomethylsulfanyl)-1H-pyridin-3-yl]methyl]-5-(1-methylpyrazol-4-yl)indole-3-carboxamide

C31H39N5O3S — CID 156799540

IUPAC1-[(1R)-1-(4-methoxycyclohexyl)ethyl]-2-methyl-N-[[6-methyl-2-oxo-4-(trideuteriomethylsulfanyl)-1H-pyridin-3-yl]methyl]-5-(1-methylpyrazol-4-yl)indole-3-carboxamide
SMILES[2H]C([2H])([2H])Sc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(OC)CC2)c2ccc(-c3cnn(C)c3)cc12
InChIInChI=1S/C31H39N5O3S/c1-18-13-28(40-6)26(30(37)34-18)16-32-31(38)29-20(3)36(19(2)21-7-10-24(39-5)11-8-21)27-12-9-22(14-25(27)29)23-15-33-35(4)17-23/h9,12-15,17,19,21,24H,7-8,10-11,16H2,1-6H3,(H,32,38)(H,34,37)/t19-,21?,24?/m1/s1/i6D3
InChIKeyPQUSFWLSUSLFIZ-IWFQWQQFSA-N
MW564.77 g/mol
LogP5.77
Rot. Bonds9

About 1-[(1R)-1-(4-methoxycyclohexyl)ethyl]-2-methyl-N-[[6-methyl-2-oxo-4-(trideuteriomethylsulfanyl)-1H-pyridin-3-yl]methyl]-5-(1-methylpyrazol-4-yl)indole-3-carboxamide

1-[(1R)-1-(4-methoxycyclohexyl)ethyl]-2-methyl-N-[[6-methyl-2-oxo-4-(trideuteriomethylsulfanyl)-1H-pyridin-3-yl]methyl]-5-(1-methylpyrazol-4-yl)indole-3-carboxamide (PubChem CID 156799540) has the molecular formula C31H39N5O3S and a molecular weight of 564.77 g/mol. Its IUPAC name is 1-[(1R)-1-(4-methoxycyclohexyl)ethyl]-2-methyl-N-[[6-methyl-2-oxo-4-(trideuteriomethylsulfanyl)-1H-pyridin-3-yl]methyl]-5-(1-methylpyrazol-4-yl)indole-3-carboxamide.

Molecular Properties

Compound Name1-[(1R)-1-(4-methoxycyclohexyl)ethyl]-2-methyl-N-[[6-methyl-2-oxo-4-(trideuteriomethylsulfanyl)-1H-pyridin-3-yl]methyl]-5-(1-methylpyrazol-4-yl)indole-3-carboxamide
PubChem CID156799540
Molecular FormulaC31H39N5O3S
Molecular Weight564.77 g/mol
Exact Mass564.30
IUPAC Name1-[(1R)-1-(4-methoxycyclohexyl)ethyl]-2-methyl-N-[[6-methyl-2-oxo-4-(trideuteriomethylsulfanyl)-1H-pyridin-3-yl]methyl]-5-(1-methylpyrazol-4-yl)indole-3-carboxamide
SMILES[2H]C([2H])([2H])Sc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(OC)CC2)c2ccc(-c3cnn(C)c3)cc12
InChIInChI=1S/C31H39N5O3S/c1-18-13-28(40-6)26(30(37)34-18)16-32-31(38)29-20(3)36(19(2)21-7-10-24(39-5)11-8-21)27-12-9-22(14-25(27)29)23-15-33-35(4)17-23/h9,12-15,17,19,21,24H,7-8,10-11,16H2,1-6H3,(H,32,38)(H,34,37)/t19-,21?,24?/m1/s1/i6D3
InChIKeyPQUSFWLSUSLFIZ-IWFQWQQFSA-N
XLogP5.77
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-methoxycyclohexyl)ethyl]-2-methyl-N-[[6-methyl-2-oxo-4-(trideuteriomethylsulfanyl)-1H-pyridin-3-yl]methyl]-5-(1-methylpyrazol-4-yl)indole-3-carboxamide?
The IUPAC name of 1-[(1R)-1-(4-methoxycyclohexyl)ethyl]-2-methyl-N-[[6-methyl-2-oxo-4-(trideuteriomethylsulfanyl)-1H-pyridin-3-yl]methyl]-5-(1-methylpyrazol-4-yl)indole-3-carboxamide (CID 156799540) is 1-[(1R)-1-(4-methoxycyclohexyl)ethyl]-2-methyl-N-[[6-methyl-2-oxo-4-(trideuteriomethylsulfanyl)-1H-pyridin-3-yl]methyl]-5-(1-methylpyrazol-4-yl)indole-3-carboxamide.
What is the SMILES notation for 1-[(1R)-1-(4-methoxycyclohexyl)ethyl]-2-methyl-N-[[6-methyl-2-oxo-4-(trideuteriomethylsulfanyl)-1H-pyridin-3-yl]methyl]-5-(1-methylpyrazol-4-yl)indole-3-carboxamide?
The canonical SMILES for 1-[(1R)-1-(4-methoxycyclohexyl)ethyl]-2-methyl-N-[[6-methyl-2-oxo-4-(trideuteriomethylsulfanyl)-1H-pyridin-3-yl]methyl]-5-(1-methylpyrazol-4-yl)indole-3-carboxamide is [2H]C([2H])([2H])Sc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(OC)CC2)c2ccc(-c3cnn(C)c3)cc12.
What is the InChIKey of 1-[(1R)-1-(4-methoxycyclohexyl)ethyl]-2-methyl-N-[[6-methyl-2-oxo-4-(trideuteriomethylsulfanyl)-1H-pyridin-3-yl]methyl]-5-(1-methylpyrazol-4-yl)indole-3-carboxamide?
The InChIKey is PQUSFWLSUSLFIZ-IWFQWQQFSA-N. The full InChI is InChI=1S/C31H39N5O3S/c1-18-13-28(40-6)26(30(37)34-18)16-32-31(38)29-20(3)36(19(2)21-7-10-24(39-5)11-8-21)27-12-9-22(14-25(27)29)23-15-33-35(4)17-23/h9,12-15,17,19,21,24H,7-8,10-11,16H2,1-6H3,(H,32,38)(H,34,37)/t19-,21?,24?/m1/s1/i6D3.
What are the key properties of 1-[(1R)-1-(4-methoxycyclohexyl)ethyl]-2-methyl-N-[[6-methyl-2-oxo-4-(trideuteriomethylsulfanyl)-1H-pyridin-3-yl]methyl]-5-(1-methylpyrazol-4-yl)indole-3-carboxamide?
1-[(1R)-1-(4-methoxycyclohexyl)ethyl]-2-methyl-N-[[6-methyl-2-oxo-4-(trideuteriomethylsulfanyl)-1H-pyridin-3-yl]methyl]-5-(1-methylpyrazol-4-yl)indole-3-carboxamide has a molecular weight of 564.77 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-methoxycyclohexyl)ethyl]-2-methyl-N-[[6-methyl-2-oxo-4-(trideuteriomethylsulfanyl)-1H-pyridin-3-yl]methyl]-5-(1-methylpyrazol-4-yl)indole-3-carboxamide is sourced from PubChem (CID 156799540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).