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

C21H25N5O2 — CID 142753449

IUPAC4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCOc1cccc(CN2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)c1
InChIInChI=1S/C21H25N5O2/c1-28-16-4-2-3-14(11-16)13-26-9-6-15(7-10-26)25-19-17-5-8-23-21(17)24-12-18(19)20(22)27/h2-5,8,11-12,15H,6-7,9-10,13H2,1H3,(H2,22,27)(H2,23,24,25)
InChIKeyDOGLRCIPUANFNC-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.75
Rot. Bonds6

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

4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 142753449) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID142753449
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCOc1cccc(CN2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)c1
InChIInChI=1S/C21H25N5O2/c1-28-16-4-2-3-14(11-16)13-26-9-6-15(7-10-26)25-19-17-5-8-23-21(17)24-12-18(19)20(22)27/h2-5,8,11-12,15H,6-7,9-10,13H2,1H3,(H2,22,27)(H2,23,24,25)
InChIKeyDOGLRCIPUANFNC-UHFFFAOYSA-N
XLogP2.75
TPSA96.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 142753449) is 4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is COc1cccc(CN2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)c1.
What is the InChIKey of 4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is DOGLRCIPUANFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-28-16-4-2-3-14(11-16)13-26-9-6-15(7-10-26)25-19-17-5-8-23-21(17)24-12-18(19)20(22)27/h2-5,8,11-12,15H,6-7,9-10,13H2,1H3,(H2,22,27)(H2,23,24,25).
What are the key properties of 4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 142753449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).