(2E,3E)-2-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile

C25H26N6 — CID 144751732

IUPAC(2E,3E)-2-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile
SMILESC=C/C=C(\C=C/C)C(/C#N)=C\c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C25H26N6/c1-3-5-18(6-4-2)19(13-26)11-21-15-29-25-24(21)12-20(14-28-25)22-16-30-31(17-22)23-7-9-27-10-8-23/h3-6,11-12,14-17,23,27H,1,7-10H2,2H3,(H,28,29)/b6-4-,18-5+,19-11-
InChIKeyMEHSYQIWAJAAGP-RMELYLOFSA-N
MW410.53 g/mol
LogP4.95
Rot. Bonds6

About (2E,3E)-2-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile

(2E,3E)-2-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile (PubChem CID 144751732) has the molecular formula C25H26N6 and a molecular weight of 410.53 g/mol. Its IUPAC name is (2E,3E)-2-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile.

Molecular Properties

Compound Name(2E,3E)-2-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile
PubChem CID144751732
Molecular FormulaC25H26N6
Molecular Weight410.53 g/mol
Exact Mass410.22
IUPAC Name(2E,3E)-2-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile
SMILESC=C/C=C(\C=C/C)C(/C#N)=C\c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C25H26N6/c1-3-5-18(6-4-2)19(13-26)11-21-15-29-25-24(21)12-20(14-28-25)22-16-30-31(17-22)23-7-9-27-10-8-23/h3-6,11-12,14-17,23,27H,1,7-10H2,2H3,(H,28,29)/b6-4-,18-5+,19-11-
InChIKeyMEHSYQIWAJAAGP-RMELYLOFSA-N
XLogP4.95
TPSA82.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,3E)-2-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile?
The IUPAC name of (2E,3E)-2-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile (CID 144751732) is (2E,3E)-2-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile.
What is the SMILES notation for (2E,3E)-2-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile?
The canonical SMILES for (2E,3E)-2-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile is C=C/C=C(\C=C/C)C(/C#N)=C\c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12.
What is the InChIKey of (2E,3E)-2-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile?
The InChIKey is MEHSYQIWAJAAGP-RMELYLOFSA-N. The full InChI is InChI=1S/C25H26N6/c1-3-5-18(6-4-2)19(13-26)11-21-15-29-25-24(21)12-20(14-28-25)22-16-30-31(17-22)23-7-9-27-10-8-23/h3-6,11-12,14-17,23,27H,1,7-10H2,2H3,(H,28,29)/b6-4-,18-5+,19-11-.
What are the key properties of (2E,3E)-2-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile?
(2E,3E)-2-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile has a molecular weight of 410.53 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-2-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile is sourced from PubChem (CID 144751732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).