(2,2-difluorocyclopropyl)-[3-[(E)-3-imino-1-[4-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-2-yl]prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C21H21F5N6O — CID 164573064

IUPAC(2,2-difluorocyclopropyl)-[3-[(E)-3-imino-1-[4-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-2-yl]prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILES[H]/N=C/C=C(\c1cc(-c2cnn(C(F)(F)F)c2)c[nH]1)N1CC2CCC(C1)N2C(=O)C1CC1(F)F
InChIInChI=1S/C21H21F5N6O/c22-20(23)6-16(20)19(33)32-14-1-2-15(32)11-30(10-14)18(3-4-27)17-5-12(7-28-17)13-8-29-31(9-13)21(24,25)26/h3-5,7-9,14-16,27-28H,1-2,6,10-11H2/b18-3+,27-4+
InChIKeyGOYINCWDBJTLDD-LEXOTIQASA-N
MW468.43 g/mol
LogP3.68
Rot. Bonds5

About (2,2-difluorocyclopropyl)-[3-[(E)-3-imino-1-[4-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-2-yl]prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

(2,2-difluorocyclopropyl)-[3-[(E)-3-imino-1-[4-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-2-yl]prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 164573064) has the molecular formula C21H21F5N6O and a molecular weight of 468.43 g/mol. Its IUPAC name is (2,2-difluorocyclopropyl)-[3-[(E)-3-imino-1-[4-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-2-yl]prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(2,2-difluorocyclopropyl)-[3-[(E)-3-imino-1-[4-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-2-yl]prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID164573064
Molecular FormulaC21H21F5N6O
Molecular Weight468.43 g/mol
Exact Mass468.17
IUPAC Name(2,2-difluorocyclopropyl)-[3-[(E)-3-imino-1-[4-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-2-yl]prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILES[H]/N=C/C=C(\c1cc(-c2cnn(C(F)(F)F)c2)c[nH]1)N1CC2CCC(C1)N2C(=O)C1CC1(F)F
InChIInChI=1S/C21H21F5N6O/c22-20(23)6-16(20)19(33)32-14-1-2-15(32)11-30(10-14)18(3-4-27)17-5-12(7-28-17)13-8-29-31(9-13)21(24,25)26/h3-5,7-9,14-16,27-28H,1-2,6,10-11H2/b18-3+,27-4+
InChIKeyGOYINCWDBJTLDD-LEXOTIQASA-N
XLogP3.68
TPSA81.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluorocyclopropyl)-[3-[(E)-3-imino-1-[4-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-2-yl]prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (2,2-difluorocyclopropyl)-[3-[(E)-3-imino-1-[4-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-2-yl]prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 164573064) is (2,2-difluorocyclopropyl)-[3-[(E)-3-imino-1-[4-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-2-yl]prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (2,2-difluorocyclopropyl)-[3-[(E)-3-imino-1-[4-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-2-yl]prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (2,2-difluorocyclopropyl)-[3-[(E)-3-imino-1-[4-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-2-yl]prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is [H]/N=C/C=C(\c1cc(-c2cnn(C(F)(F)F)c2)c[nH]1)N1CC2CCC(C1)N2C(=O)C1CC1(F)F.
What is the InChIKey of (2,2-difluorocyclopropyl)-[3-[(E)-3-imino-1-[4-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-2-yl]prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is GOYINCWDBJTLDD-LEXOTIQASA-N. The full InChI is InChI=1S/C21H21F5N6O/c22-20(23)6-16(20)19(33)32-14-1-2-15(32)11-30(10-14)18(3-4-27)17-5-12(7-28-17)13-8-29-31(9-13)21(24,25)26/h3-5,7-9,14-16,27-28H,1-2,6,10-11H2/b18-3+,27-4+.
What are the key properties of (2,2-difluorocyclopropyl)-[3-[(E)-3-imino-1-[4-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-2-yl]prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
(2,2-difluorocyclopropyl)-[3-[(E)-3-imino-1-[4-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-2-yl]prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 468.43 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluorocyclopropyl)-[3-[(E)-3-imino-1-[4-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-2-yl]prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 164573064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).