(E)-2-cyano-N-[[2-[(2-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide

C23H23N5O2 — CID 167239465

IUPAC(E)-2-cyano-N-[[2-[(2-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
SMILESN#C/C(=C\c1c[nH]c2ncccc12)C(=O)NCc1ccccc1CN1CCCC1O
InChIInChI=1S/C23H23N5O2/c24-12-18(11-19-14-26-22-20(19)7-3-9-25-22)23(30)27-13-16-5-1-2-6-17(16)15-28-10-4-8-21(28)29/h1-3,5-7,9,11,14,21,29H,4,8,10,13,15H2,(H,25,26)(H,27,30)/b18-11+
InChIKeyVODLGOJSOYSNJT-WOJGMQOQSA-N
MW401.47 g/mol
LogP2.70
Rot. Bonds6

About (E)-2-cyano-N-[[2-[(2-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide

(E)-2-cyano-N-[[2-[(2-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide (PubChem CID 167239465) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is (E)-2-cyano-N-[[2-[(2-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[[2-[(2-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
PubChem CID167239465
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name(E)-2-cyano-N-[[2-[(2-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
SMILESN#C/C(=C\c1c[nH]c2ncccc12)C(=O)NCc1ccccc1CN1CCCC1O
InChIInChI=1S/C23H23N5O2/c24-12-18(11-19-14-26-22-20(19)7-3-9-25-22)23(30)27-13-16-5-1-2-6-17(16)15-28-10-4-8-21(28)29/h1-3,5-7,9,11,14,21,29H,4,8,10,13,15H2,(H,25,26)(H,27,30)/b18-11+
InChIKeyVODLGOJSOYSNJT-WOJGMQOQSA-N
XLogP2.70
TPSA105.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(E)-2-cyano-N-cyclohexyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
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(E)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
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(E)-2-cyano-N-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 5427071
(E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
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2-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-2-yl]acetic acid
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CID 51048705
(Z)-2-cyano-N-cyclopentyl-3-(1H-indol-3-yl)prop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[[2-[(2-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[[2-[(2-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide (CID 167239465) is (E)-2-cyano-N-[[2-[(2-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[[2-[(2-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[[2-[(2-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide is N#C/C(=C\c1c[nH]c2ncccc12)C(=O)NCc1ccccc1CN1CCCC1O.
What is the InChIKey of (E)-2-cyano-N-[[2-[(2-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The InChIKey is VODLGOJSOYSNJT-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H23N5O2/c24-12-18(11-19-14-26-22-20(19)7-3-9-25-22)23(30)27-13-16-5-1-2-6-17(16)15-28-10-4-8-21(28)29/h1-3,5-7,9,11,14,21,29H,4,8,10,13,15H2,(H,25,26)(H,27,30)/b18-11+.
What are the key properties of (E)-2-cyano-N-[[2-[(2-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
(E)-2-cyano-N-[[2-[(2-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide has a molecular weight of 401.47 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[[2-[(2-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide is sourced from PubChem (CID 167239465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).