3-cyclopropyl-N-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamoylamino)methyl]phenyl]prop-2-ynamide

C22H21N5O2 — CID 71555520

IUPAC3-cyclopropyl-N-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamoylamino)methyl]phenyl]prop-2-ynamide
SMILESO=C(C#CC1CC1)Nc1cccc(CNC(=O)NCc2ccnc3[nH]ccc23)c1
InChIInChI=1S/C22H21N5O2/c28-20(7-6-15-4-5-15)27-18-3-1-2-16(12-18)13-25-22(29)26-14-17-8-10-23-21-19(17)9-11-24-21/h1-3,8-12,15H,4-5,13-14H2,(H,23,24)(H,27,28)(H2,25,26,29)
InChIKeyJPTHVLGZBNERHD-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.91
Rot. Bonds5

About 3-cyclopropyl-N-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamoylamino)methyl]phenyl]prop-2-ynamide

3-cyclopropyl-N-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamoylamino)methyl]phenyl]prop-2-ynamide (PubChem CID 71555520) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-cyclopropyl-N-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamoylamino)methyl]phenyl]prop-2-ynamide.

Molecular Properties

Compound Name3-cyclopropyl-N-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamoylamino)methyl]phenyl]prop-2-ynamide
PubChem CID71555520
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name3-cyclopropyl-N-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamoylamino)methyl]phenyl]prop-2-ynamide
SMILESO=C(C#CC1CC1)Nc1cccc(CNC(=O)NCc2ccnc3[nH]ccc23)c1
InChIInChI=1S/C22H21N5O2/c28-20(7-6-15-4-5-15)27-18-3-1-2-16(12-18)13-25-22(29)26-14-17-8-10-23-21-19(17)9-11-24-21/h1-3,8-12,15H,4-5,13-14H2,(H,23,24)(H,27,28)(H2,25,26,29)
InChIKeyJPTHVLGZBNERHD-UHFFFAOYSA-N
XLogP2.91
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-phenylprop-2-ynoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propanamide
CID 71555745
N-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide
CID 71555002
1-[1-(3-phenylprop-2-ynoyl)pyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea
CID 71554929
5-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)phenyl]pyrrolidin-2-one
CID 167950434
1-(3-chlorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea
CID 68749259
4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)benzamide
CID 134793219
(2R)-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]piperidine-2-carboxamide;dihydrochloride
CID 119874536
1-(1H-indol-4-ylmethyl)-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea
CID 125157393
1-benzyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67986384
1-phenyl-3-[[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]methyl]urea
CID 67986383
3-(4-fluorophenyl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamothioylamino)ethyl]prop-2-ynamide
CID 71555236
N-[3-[(2-methylpropanoylamino)methyl]phenyl]cyclopropanecarboxamide
CID 17398040

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamoylamino)methyl]phenyl]prop-2-ynamide?
The IUPAC name of 3-cyclopropyl-N-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamoylamino)methyl]phenyl]prop-2-ynamide (CID 71555520) is 3-cyclopropyl-N-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamoylamino)methyl]phenyl]prop-2-ynamide.
What is the SMILES notation for 3-cyclopropyl-N-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamoylamino)methyl]phenyl]prop-2-ynamide?
The canonical SMILES for 3-cyclopropyl-N-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamoylamino)methyl]phenyl]prop-2-ynamide is O=C(C#CC1CC1)Nc1cccc(CNC(=O)NCc2ccnc3[nH]ccc23)c1.
What is the InChIKey of 3-cyclopropyl-N-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamoylamino)methyl]phenyl]prop-2-ynamide?
The InChIKey is JPTHVLGZBNERHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c28-20(7-6-15-4-5-15)27-18-3-1-2-16(12-18)13-25-22(29)26-14-17-8-10-23-21-19(17)9-11-24-21/h1-3,8-12,15H,4-5,13-14H2,(H,23,24)(H,27,28)(H2,25,26,29).
What are the key properties of 3-cyclopropyl-N-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamoylamino)methyl]phenyl]prop-2-ynamide?
3-cyclopropyl-N-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamoylamino)methyl]phenyl]prop-2-ynamide has a molecular weight of 387.44 g/mol, XLogP of 2.91, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamoylamino)methyl]phenyl]prop-2-ynamide is sourced from PubChem (CID 71555520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).