4-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C21H22N6O — CID 59291929

IUPAC4-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESN#Cc1cccc(CN2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)c1
InChIInChI=1S/C21H22N6O/c22-11-14-2-1-3-15(10-14)13-27-8-5-16(6-9-27)26-19-17-4-7-24-21(17)25-12-18(19)20(23)28/h1-4,7,10,12,16H,5-6,8-9,13H2,(H2,23,28)(H2,24,25,26)
InChIKeyPBKATVVWCRJGNR-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.61
Rot. Bonds5

About 4-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

4-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 59291929) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 4-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID59291929
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name4-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESN#Cc1cccc(CN2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)c1
InChIInChI=1S/C21H22N6O/c22-11-14-2-1-3-15(10-14)13-27-8-5-16(6-9-27)26-19-17-4-7-24-21(17)25-12-18(19)20(23)28/h1-4,7,10,12,16H,5-6,8-9,13H2,(H2,23,28)(H2,24,25,26)
InChIKeyPBKATVVWCRJGNR-UHFFFAOYSA-N
XLogP2.61
TPSA110.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 59291929) is 4-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is N#Cc1cccc(CN2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)c1.
What is the InChIKey of 4-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is PBKATVVWCRJGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c22-11-14-2-1-3-15(10-14)13-27-8-5-16(6-9-27)26-19-17-4-7-24-21(17)25-12-18(19)20(23)28/h1-4,7,10,12,16H,5-6,8-9,13H2,(H2,23,28)(H2,24,25,26).
What are the key properties of 4-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 374.45 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 59291929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).