1-[(1R)-1-(1-cyclopropylpiperidin-4-yl)ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

C27H34FN5O2S — CID 166177733

IUPAC1-[(1R)-1-(1-cyclopropylpiperidin-4-yl)ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCSC1=CC(C)=NC(=O)C1CNC(=O)c1c(C)n([C@H](C)C2CCN(C3CC3)CC2)c2ncc(F)cc12
InChIInChI=1S/C27H34FN5O2S/c1-15-11-23(36-4)22(26(34)31-15)14-30-27(35)24-17(3)33(25-21(24)12-19(28)13-29-25)16(2)18-7-9-32(10-8-18)20-5-6-20/h11-13,16,18,20,22H,5-10,14H2,1-4H3,(H,30,35)/t16-,22?/m1/s1
InChIKeyDRDZPPOMFHNEPQ-XESZBRCGSA-N
MW511.67 g/mol
LogP4.51
Rot. Bonds7

About 1-[(1R)-1-(1-cyclopropylpiperidin-4-yl)ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

1-[(1R)-1-(1-cyclopropylpiperidin-4-yl)ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 166177733) has the molecular formula C27H34FN5O2S and a molecular weight of 511.67 g/mol. Its IUPAC name is 1-[(1R)-1-(1-cyclopropylpiperidin-4-yl)ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(1R)-1-(1-cyclopropylpiperidin-4-yl)ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID166177733
Molecular FormulaC27H34FN5O2S
Molecular Weight511.67 g/mol
Exact Mass511.24
IUPAC Name1-[(1R)-1-(1-cyclopropylpiperidin-4-yl)ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCSC1=CC(C)=NC(=O)C1CNC(=O)c1c(C)n([C@H](C)C2CCN(C3CC3)CC2)c2ncc(F)cc12
InChIInChI=1S/C27H34FN5O2S/c1-15-11-23(36-4)22(26(34)31-15)14-30-27(35)24-17(3)33(25-21(24)12-19(28)13-29-25)16(2)18-7-9-32(10-8-18)20-5-6-20/h11-13,16,18,20,22H,5-10,14H2,1-4H3,(H,30,35)/t16-,22?/m1/s1
InChIKeyDRDZPPOMFHNEPQ-XESZBRCGSA-N
XLogP4.51
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1-cyclopropylpiperidin-4-yl)ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 1-[(1R)-1-(1-cyclopropylpiperidin-4-yl)ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (CID 166177733) is 1-[(1R)-1-(1-cyclopropylpiperidin-4-yl)ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(1R)-1-(1-cyclopropylpiperidin-4-yl)ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 1-[(1R)-1-(1-cyclopropylpiperidin-4-yl)ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is CSC1=CC(C)=NC(=O)C1CNC(=O)c1c(C)n([C@H](C)C2CCN(C3CC3)CC2)c2ncc(F)cc12.
What is the InChIKey of 1-[(1R)-1-(1-cyclopropylpiperidin-4-yl)ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is DRDZPPOMFHNEPQ-XESZBRCGSA-N. The full InChI is InChI=1S/C27H34FN5O2S/c1-15-11-23(36-4)22(26(34)31-15)14-30-27(35)24-17(3)33(25-21(24)12-19(28)13-29-25)16(2)18-7-9-32(10-8-18)20-5-6-20/h11-13,16,18,20,22H,5-10,14H2,1-4H3,(H,30,35)/t16-,22?/m1/s1.
What are the key properties of 1-[(1R)-1-(1-cyclopropylpiperidin-4-yl)ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
1-[(1R)-1-(1-cyclopropylpiperidin-4-yl)ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 511.67 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1-cyclopropylpiperidin-4-yl)ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 166177733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).