5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxamide

C27H31N5O4S — CID 90645730

IUPAC5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CC(C)(C)c3cc(-c4c(OC)ncnc4C4CC4)ncc32)cc1
InChIInChI=1S/C27H31N5O4S/c1-5-37(34,35)19-10-6-17(7-11-19)13-29-26(33)32-15-27(2,3)20-12-21(28-14-22(20)32)23-24(18-8-9-18)30-16-31-25(23)36-4/h6-7,10-12,14,16,18H,5,8-9,13,15H2,1-4H3,(H,29,33)
InChIKeyMNADDZFZMGNUTO-UHFFFAOYSA-N
MW521.64 g/mol
LogP4.23
Rot. Bonds7

About 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxamide

5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxamide (PubChem CID 90645730) has the molecular formula C27H31N5O4S and a molecular weight of 521.64 g/mol. Its IUPAC name is 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxamide.

Molecular Properties

Compound Name5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxamide
PubChem CID90645730
Molecular FormulaC27H31N5O4S
Molecular Weight521.64 g/mol
Exact Mass521.21
IUPAC Name5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CC(C)(C)c3cc(-c4c(OC)ncnc4C4CC4)ncc32)cc1
InChIInChI=1S/C27H31N5O4S/c1-5-37(34,35)19-10-6-17(7-11-19)13-29-26(33)32-15-27(2,3)20-12-21(28-14-22(20)32)23-24(18-8-9-18)30-16-31-25(23)36-4/h6-7,10-12,14,16,18H,5,8-9,13,15H2,1-4H3,(H,29,33)
InChIKeyMNADDZFZMGNUTO-UHFFFAOYSA-N
XLogP4.23
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxamide?
The IUPAC name of 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxamide (CID 90645730) is 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxamide.
What is the SMILES notation for 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxamide?
The canonical SMILES for 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)N2CC(C)(C)c3cc(-c4c(OC)ncnc4C4CC4)ncc32)cc1.
What is the InChIKey of 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxamide?
The InChIKey is MNADDZFZMGNUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4S/c1-5-37(34,35)19-10-6-17(7-11-19)13-29-26(33)32-15-27(2,3)20-12-21(28-14-22(20)32)23-24(18-8-9-18)30-16-31-25(23)36-4/h6-7,10-12,14,16,18H,5,8-9,13,15H2,1-4H3,(H,29,33).
What are the key properties of 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxamide?
5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxamide has a molecular weight of 521.64 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxamide is sourced from PubChem (CID 90645730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).