1-(2-cyano-3-methylbut-2-enoyl)-N-[2-[4-[5-[(Z)-3-iminoprop-1-enyl]-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]pyrrolidine-2-carboxamide

C26H28N8O2 — CID 138500206

IUPAC1-(2-cyano-3-methylbut-2-enoyl)-N-[2-[4-[5-[(Z)-3-iminoprop-1-enyl]-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C/C=C\c1[nH]ncc1-c1ccnc2[nH]c(CCNC(=O)C3CCCN3C(=O)C(C#N)=C(C)C)cc12
InChIInChI=1S/C26H28N8O2/c1-16(2)20(14-28)26(36)34-12-4-6-23(34)25(35)30-10-7-17-13-19-18(8-11-29-24(19)32-17)21-15-31-33-22(21)5-3-9-27/h3,5,8-9,11,13,15,23,27H,4,6-7,10,12H2,1-2H3,(H,29,32)(H,30,35)(H,31,33)/b5-3-,27-9+
InChIKeyMKDXKWJPWWACDB-PRNHPPMDSA-N
MW484.56 g/mol
LogP3.13
Rot. Bonds8

About 1-(2-cyano-3-methylbut-2-enoyl)-N-[2-[4-[5-[(Z)-3-iminoprop-1-enyl]-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]pyrrolidine-2-carboxamide

1-(2-cyano-3-methylbut-2-enoyl)-N-[2-[4-[5-[(Z)-3-iminoprop-1-enyl]-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 138500206) has the molecular formula C26H28N8O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-(2-cyano-3-methylbut-2-enoyl)-N-[2-[4-[5-[(Z)-3-iminoprop-1-enyl]-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-cyano-3-methylbut-2-enoyl)-N-[2-[4-[5-[(Z)-3-iminoprop-1-enyl]-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]pyrrolidine-2-carboxamide
PubChem CID138500206
Molecular FormulaC26H28N8O2
Molecular Weight484.56 g/mol
Exact Mass484.23
IUPAC Name1-(2-cyano-3-methylbut-2-enoyl)-N-[2-[4-[5-[(Z)-3-iminoprop-1-enyl]-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C/C=C\c1[nH]ncc1-c1ccnc2[nH]c(CCNC(=O)C3CCCN3C(=O)C(C#N)=C(C)C)cc12
InChIInChI=1S/C26H28N8O2/c1-16(2)20(14-28)26(36)34-12-4-6-23(34)25(35)30-10-7-17-13-19-18(8-11-29-24(19)32-17)21-15-31-33-22(21)5-3-9-27/h3,5,8-9,11,13,15,23,27H,4,6-7,10,12H2,1-2H3,(H,29,32)(H,30,35)(H,31,33)/b5-3-,27-9+
InChIKeyMKDXKWJPWWACDB-PRNHPPMDSA-N
XLogP3.13
TPSA154.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-3-methylbut-2-enoyl)-N-[2-[4-[5-[(Z)-3-iminoprop-1-enyl]-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-cyano-3-methylbut-2-enoyl)-N-[2-[4-[5-[(Z)-3-iminoprop-1-enyl]-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]pyrrolidine-2-carboxamide (CID 138500206) is 1-(2-cyano-3-methylbut-2-enoyl)-N-[2-[4-[5-[(Z)-3-iminoprop-1-enyl]-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-cyano-3-methylbut-2-enoyl)-N-[2-[4-[5-[(Z)-3-iminoprop-1-enyl]-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-cyano-3-methylbut-2-enoyl)-N-[2-[4-[5-[(Z)-3-iminoprop-1-enyl]-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]pyrrolidine-2-carboxamide is [H]/N=C/C=C\c1[nH]ncc1-c1ccnc2[nH]c(CCNC(=O)C3CCCN3C(=O)C(C#N)=C(C)C)cc12.
What is the InChIKey of 1-(2-cyano-3-methylbut-2-enoyl)-N-[2-[4-[5-[(Z)-3-iminoprop-1-enyl]-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is MKDXKWJPWWACDB-PRNHPPMDSA-N. The full InChI is InChI=1S/C26H28N8O2/c1-16(2)20(14-28)26(36)34-12-4-6-23(34)25(35)30-10-7-17-13-19-18(8-11-29-24(19)32-17)21-15-31-33-22(21)5-3-9-27/h3,5,8-9,11,13,15,23,27H,4,6-7,10,12H2,1-2H3,(H,29,32)(H,30,35)(H,31,33)/b5-3-,27-9+.
What are the key properties of 1-(2-cyano-3-methylbut-2-enoyl)-N-[2-[4-[5-[(Z)-3-iminoprop-1-enyl]-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]pyrrolidine-2-carboxamide?
1-(2-cyano-3-methylbut-2-enoyl)-N-[2-[4-[5-[(Z)-3-iminoprop-1-enyl]-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 3.13, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-3-methylbut-2-enoyl)-N-[2-[4-[5-[(Z)-3-iminoprop-1-enyl]-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138500206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).