2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-cyclopropylacetamide

C27H29N5O2 — CID 118078489

IUPAC2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-cyclopropylacetamide
SMILESCc1c(C(=O)CN2CCCCC2)c2ncc(CC(=O)NC3CC3)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C27H29N5O2/c1-18-26(24(33)17-31-11-3-2-4-12-31)27-23(32(18)22-9-5-19(15-28)6-10-22)13-20(16-29-27)14-25(34)30-21-7-8-21/h5-6,9-10,13,16,21H,2-4,7-8,11-12,14,17H2,1H3,(H,30,34)
InChIKeyKMEWPDXSSNNIPI-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.70
Rot. Bonds7

About 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-cyclopropylacetamide

2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-cyclopropylacetamide (PubChem CID 118078489) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-cyclopropylacetamide
PubChem CID118078489
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-cyclopropylacetamide
SMILESCc1c(C(=O)CN2CCCCC2)c2ncc(CC(=O)NC3CC3)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C27H29N5O2/c1-18-26(24(33)17-31-11-3-2-4-12-31)27-23(32(18)22-9-5-19(15-28)6-10-22)13-20(16-29-27)14-25(34)30-21-7-8-21/h5-6,9-10,13,16,21H,2-4,7-8,11-12,14,17H2,1H3,(H,30,34)
InChIKeyKMEWPDXSSNNIPI-UHFFFAOYSA-N
XLogP3.70
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-cyclopropylacetamide?
The IUPAC name of 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-cyclopropylacetamide (CID 118078489) is 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-cyclopropylacetamide is Cc1c(C(=O)CN2CCCCC2)c2ncc(CC(=O)NC3CC3)cc2n1-c1ccc(C#N)cc1.
What is the InChIKey of 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-cyclopropylacetamide?
The InChIKey is KMEWPDXSSNNIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-18-26(24(33)17-31-11-3-2-4-12-31)27-23(32(18)22-9-5-19(15-28)6-10-22)13-20(16-29-27)14-25(34)30-21-7-8-21/h5-6,9-10,13,16,21H,2-4,7-8,11-12,14,17H2,1H3,(H,30,34).
What are the key properties of 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-cyclopropylacetamide?
2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-cyclopropylacetamide has a molecular weight of 455.56 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 118078489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).