4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C18H23N5O2 — CID 175800621

IUPAC4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESC=CC(=O)N1CC(CNc2c(C(N)=O)cnc3[nH]ccc23)CCC1C
InChIInChI=1S/C18H23N5O2/c1-3-15(24)23-10-12(5-4-11(23)2)8-21-16-13-6-7-20-18(13)22-9-14(16)17(19)25/h3,6-7,9,11-12H,1,4-5,8,10H2,2H3,(H2,19,25)(H2,20,21,22)
InChIKeyYWKBYRPCVFODQX-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.89
Rot. Bonds5

About 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 175800621) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID175800621
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESC=CC(=O)N1CC(CNc2c(C(N)=O)cnc3[nH]ccc23)CCC1C
InChIInChI=1S/C18H23N5O2/c1-3-15(24)23-10-12(5-4-11(23)2)8-21-16-13-6-7-20-18(13)22-9-14(16)17(19)25/h3,6-7,9,11-12H,1,4-5,8,10H2,2H3,(H2,19,25)(H2,20,21,22)
InChIKeyYWKBYRPCVFODQX-UHFFFAOYSA-N
XLogP1.89
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S)-2-methyl-5-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 163851016
propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595525
1-[(2S)-2-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
CID 155177833
4-(8-azabicyclo[3.2.1]octan-8-ylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155032652
4-[[(3S)-3-(2-cyclopropylacetyl)piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 165006384
1-[(2S)-5-ethyl-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 138539008
4-[(4-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67278172
4-[[(1R,3R)-3-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59291978
4-[[(1R,5S)-8-(2,2-dimethylpropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 70792176
4-(piperidin-3-ylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67518186
4-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67278426
4-[(1,1-dioxothian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67277869

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 175800621) is 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is C=CC(=O)N1CC(CNc2c(C(N)=O)cnc3[nH]ccc23)CCC1C.
What is the InChIKey of 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is YWKBYRPCVFODQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-3-15(24)23-10-12(5-4-11(23)2)8-21-16-13-6-7-20-18(13)22-9-14(16)17(19)25/h3,6-7,9,11-12H,1,4-5,8,10H2,2H3,(H2,19,25)(H2,20,21,22).
What are the key properties of 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 341.42 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 175800621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).