6-[2-[(Z)-3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridin-2-amine

C21H20F2N6 — CID 136601080

IUPAC6-[2-[(Z)-3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridin-2-amine
SMILES[H]/N=C(/C=C\c1ncc(-c2cccc(N)n2)[nH]1)N1CCCC1c1cc(F)ccc1F
InChIInChI=1S/C21H20F2N6/c22-13-6-7-15(23)14(11-13)18-4-2-10-29(18)20(25)8-9-21-26-12-17(28-21)16-3-1-5-19(24)27-16/h1,3,5-9,11-12,18,25H,2,4,10H2,(H2,24,27)(H,26,28)/b9-8-,25-20-
InChIKeyXTFMWBGQLKJFQJ-URZTUNEBSA-N
MW394.43 g/mol
LogP4.16
Rot. Bonds4

About 6-[2-[(Z)-3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridin-2-amine

6-[2-[(Z)-3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridin-2-amine (PubChem CID 136601080) has the molecular formula C21H20F2N6 and a molecular weight of 394.43 g/mol. Its IUPAC name is 6-[2-[(Z)-3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridin-2-amine.

Molecular Properties

Compound Name6-[2-[(Z)-3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridin-2-amine
PubChem CID136601080
Molecular FormulaC21H20F2N6
Molecular Weight394.43 g/mol
Exact Mass394.17
IUPAC Name6-[2-[(Z)-3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridin-2-amine
SMILES[H]/N=C(/C=C\c1ncc(-c2cccc(N)n2)[nH]1)N1CCCC1c1cc(F)ccc1F
InChIInChI=1S/C21H20F2N6/c22-13-6-7-15(23)14(11-13)18-4-2-10-29(18)20(25)8-9-21-26-12-17(28-21)16-3-1-5-19(24)27-16/h1,3,5-9,11-12,18,25H,2,4,10H2,(H2,24,27)(H,26,28)/b9-8-,25-20-
InChIKeyXTFMWBGQLKJFQJ-URZTUNEBSA-N
XLogP4.16
TPSA94.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(Z)-3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridin-2-amine?
The IUPAC name of 6-[2-[(Z)-3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridin-2-amine (CID 136601080) is 6-[2-[(Z)-3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridin-2-amine.
What is the SMILES notation for 6-[2-[(Z)-3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridin-2-amine?
The canonical SMILES for 6-[2-[(Z)-3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridin-2-amine is [H]/N=C(/C=C\c1ncc(-c2cccc(N)n2)[nH]1)N1CCCC1c1cc(F)ccc1F.
What is the InChIKey of 6-[2-[(Z)-3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridin-2-amine?
The InChIKey is XTFMWBGQLKJFQJ-URZTUNEBSA-N. The full InChI is InChI=1S/C21H20F2N6/c22-13-6-7-15(23)14(11-13)18-4-2-10-29(18)20(25)8-9-21-26-12-17(28-21)16-3-1-5-19(24)27-16/h1,3,5-9,11-12,18,25H,2,4,10H2,(H2,24,27)(H,26,28)/b9-8-,25-20-.
What are the key properties of 6-[2-[(Z)-3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridin-2-amine?
6-[2-[(Z)-3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridin-2-amine has a molecular weight of 394.43 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(Z)-3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 136601080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).