N-[(3R,4R)-4-[[(E)-but-2-enoyl]amino]pyrrolidin-3-yl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxamide

About N-[(3R,4R)-4-[[(E)-but-2-enoyl]amino]pyrrolidin-3-yl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxamide

N-[(3R,4R)-4-[[(E)-but-2-enoyl]amino]pyrrolidin-3-yl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxamide (PubChem CID 139476826) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[(3R,4R)-4-[[(E)-but-2-enoyl]amino]pyrrolidin-3-yl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name	N-[(3R,4R)-4-[[(E)-but-2-enoyl]amino]pyrrolidin-3-yl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxamide
PubChem CID	139476826
Molecular Formula	C28H31N7O2
Molecular Weight	497.60 g/mol
Exact Mass	497.25
IUPAC Name	N-[(3R,4R)-4-[[(E)-but-2-enoyl]amino]pyrrolidin-3-yl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxamide
SMILES	C/C=C/C(=O)N[C@@H]1CNC[C@H]1NC(=O)c1ccc2c(c1)nc(-c1cc3cccnc3n1CC1CC1)n2C
InChI	InChI=1S/C28H31N7O2/c1-3-5-25(36)31-21-14-29-15-22(21)33-28(37)19-9-10-23-20(12-19)32-27(34(23)2)24-13-18-6-4-11-30-26(18)35(24)16-17-7-8-17/h3-6,9-13,17,21-22,29H,7-8,14-16H2,1-2H3,(H,31,36)(H,33,37)/b5-3+/t21-,22-/m1/s1
InChIKey	SWYXRJCDKIILPI-DMNFFOHLSA-N
XLogP	2.76
TPSA	105.87 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-[[(E)-but-2-enoyl]amino]pyrrolidin-3-yl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxamide?

The IUPAC name of N-[(3R,4R)-4-[[(E)-but-2-enoyl]amino]pyrrolidin-3-yl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxamide (CID 139476826) is N-[(3R,4R)-4-[[(E)-but-2-enoyl]amino]pyrrolidin-3-yl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxamide.

What is the SMILES notation for N-[(3R,4R)-4-[[(E)-but-2-enoyl]amino]pyrrolidin-3-yl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxamide?

The canonical SMILES for N-[(3R,4R)-4-[[(E)-but-2-enoyl]amino]pyrrolidin-3-yl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxamide is C/C=C/C(=O)N[C@@H]1CNC[C@H]1NC(=O)c1ccc2c(c1)nc(-c1cc3cccnc3n1CC1CC1)n2C.

What is the InChIKey of N-[(3R,4R)-4-[[(E)-but-2-enoyl]amino]pyrrolidin-3-yl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxamide?

The InChIKey is SWYXRJCDKIILPI-DMNFFOHLSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-3-5-25(36)31-21-14-29-15-22(21)33-28(37)19-9-10-23-20(12-19)32-27(34(23)2)24-13-18-6-4-11-30-26(18)35(24)16-17-7-8-17/h3-6,9-13,17,21-22,29H,7-8,14-16H2,1-2H3,(H,31,36)(H,33,37)/b5-3+/t21-,22-/m1/s1.

What are the key properties of N-[(3R,4R)-4-[[(E)-but-2-enoyl]amino]pyrrolidin-3-yl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxamide?

N-[(3R,4R)-4-[[(E)-but-2-enoyl]amino]pyrrolidin-3-yl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4R)-4-[[(E)-but-2-enoyl]amino]pyrrolidin-3-yl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 139476826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).