N-[3-[3-[2-(benzylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide

C28H23N5O — CID 122421695

IUPACN-[3-[3-[2-(benzylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc(NCc5ccccc5)c4)c3c2)c1
InChIInChI=1S/C28H23N5O/c1-2-27(34)33-23-10-6-9-20(13-23)22-14-24-25(18-32-28(24)31-17-22)21-11-12-29-26(15-21)30-16-19-7-4-3-5-8-19/h2-15,17-18H,1,16H2,(H,29,30)(H,31,32)(H,33,34)
InChIKeyNLGMQPIXZQYNNH-UHFFFAOYSA-N
MW445.53 g/mol
LogP6.03
Rot. Bonds7

About N-[3-[3-[2-(benzylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide

N-[3-[3-[2-(benzylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (PubChem CID 122421695) has the molecular formula C28H23N5O and a molecular weight of 445.53 g/mol. Its IUPAC name is N-[3-[3-[2-(benzylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-[2-(benzylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
PubChem CID122421695
Molecular FormulaC28H23N5O
Molecular Weight445.53 g/mol
Exact Mass445.19
IUPAC NameN-[3-[3-[2-(benzylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc(NCc5ccccc5)c4)c3c2)c1
InChIInChI=1S/C28H23N5O/c1-2-27(34)33-23-10-6-9-20(13-23)22-14-24-25(18-32-28(24)31-17-22)21-11-12-29-26(15-21)30-16-19-7-4-3-5-8-19/h2-15,17-18H,1,16H2,(H,29,30)(H,31,32)(H,33,34)
InChIKeyNLGMQPIXZQYNNH-UHFFFAOYSA-N
XLogP6.03
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 56.03
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-(benzylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-[2-(benzylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (CID 122421695) is N-[3-[3-[2-(benzylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-[2-(benzylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-[2-(benzylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc(NCc5ccccc5)c4)c3c2)c1.
What is the InChIKey of N-[3-[3-[2-(benzylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The InChIKey is NLGMQPIXZQYNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O/c1-2-27(34)33-23-10-6-9-20(13-23)22-14-24-25(18-32-28(24)31-17-22)21-11-12-29-26(15-21)30-16-19-7-4-3-5-8-19/h2-15,17-18H,1,16H2,(H,29,30)(H,31,32)(H,33,34).
What are the key properties of N-[3-[3-[2-(benzylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
N-[3-[3-[2-(benzylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide has a molecular weight of 445.53 g/mol, XLogP of 6.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-(benzylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122421695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).