1-[1-[4-[3-[cyclopropyl(ethyl)carbamoyl]azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

C34H46N6O3S — CID 175195419

IUPAC1-[1-[4-[3-[cyclopropyl(ethyl)carbamoyl]azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCCN(C(=O)C1CN(C2CCC(C(C)n3c(C)c(C(=O)NCc4c(SC)cc(C)[nH]c4=O)c4cccnc43)CC2)C1)C1CC1
InChIInChI=1S/C34H46N6O3S/c1-6-39(26-13-14-26)34(43)24-18-38(19-24)25-11-9-23(10-12-25)21(3)40-22(4)30(27-8-7-15-35-31(27)40)33(42)36-17-28-29(44-5)16-20(2)37-32(28)41/h7-8,15-16,21,23-26H,6,9-14,17-19H2,1-5H3,(H,36,42)(H,37,41)
InChIKeyRQYCCLKOTZOLMO-UHFFFAOYSA-N
MW618.85 g/mol
LogP5.06
Rot. Bonds10

About 1-[1-[4-[3-[cyclopropyl(ethyl)carbamoyl]azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

1-[1-[4-[3-[cyclopropyl(ethyl)carbamoyl]azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 175195419) has the molecular formula C34H46N6O3S and a molecular weight of 618.85 g/mol. Its IUPAC name is 1-[1-[4-[3-[cyclopropyl(ethyl)carbamoyl]azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[1-[4-[3-[cyclopropyl(ethyl)carbamoyl]azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID175195419
Molecular FormulaC34H46N6O3S
Molecular Weight618.85 g/mol
Exact Mass618.34
IUPAC Name1-[1-[4-[3-[cyclopropyl(ethyl)carbamoyl]azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCCN(C(=O)C1CN(C2CCC(C(C)n3c(C)c(C(=O)NCc4c(SC)cc(C)[nH]c4=O)c4cccnc43)CC2)C1)C1CC1
InChIInChI=1S/C34H46N6O3S/c1-6-39(26-13-14-26)34(43)24-18-38(19-24)25-11-9-23(10-12-25)21(3)40-22(4)30(27-8-7-15-35-31(27)40)33(42)36-17-28-29(44-5)16-20(2)37-32(28)41/h7-8,15-16,21,23-26H,6,9-14,17-19H2,1-5H3,(H,36,42)(H,37,41)
InChIKeyRQYCCLKOTZOLMO-UHFFFAOYSA-N
XLogP5.06
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.85
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[1-[4-[3-[cyclopropyl(ethyl)carbamoyl]azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[3-[cyclopropyl(ethyl)carbamoyl]azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 1-[1-[4-[3-[cyclopropyl(ethyl)carbamoyl]azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (CID 175195419) is 1-[1-[4-[3-[cyclopropyl(ethyl)carbamoyl]azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-[1-[4-[3-[cyclopropyl(ethyl)carbamoyl]azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 1-[1-[4-[3-[cyclopropyl(ethyl)carbamoyl]azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is CCN(C(=O)C1CN(C2CCC(C(C)n3c(C)c(C(=O)NCc4c(SC)cc(C)[nH]c4=O)c4cccnc43)CC2)C1)C1CC1.
What is the InChIKey of 1-[1-[4-[3-[cyclopropyl(ethyl)carbamoyl]azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is RQYCCLKOTZOLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N6O3S/c1-6-39(26-13-14-26)34(43)24-18-38(19-24)25-11-9-23(10-12-25)21(3)40-22(4)30(27-8-7-15-35-31(27)40)33(42)36-17-28-29(44-5)16-20(2)37-32(28)41/h7-8,15-16,21,23-26H,6,9-14,17-19H2,1-5H3,(H,36,42)(H,37,41).
What are the key properties of 1-[1-[4-[3-[cyclopropyl(ethyl)carbamoyl]azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
1-[1-[4-[3-[cyclopropyl(ethyl)carbamoyl]azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 618.85 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[3-[cyclopropyl(ethyl)carbamoyl]azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 175195419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).