13-[4-[[[1-(1,1-difluoroprop-2-enyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione

C22H25F2N5O2 — CID 123763858

IUPAC13-[4-[[[1-(1,1-difluoroprop-2-enyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione
SMILESC=CC(F)(F)C1(NCC2CCC(n3c(=O)[nH]c(=O)c4cnc5[nH]ccc5c43)CC2)CC1
InChIInChI=1S/C22H25F2N5O2/c1-2-22(23,24)21(8-9-21)27-11-13-3-5-14(6-4-13)29-17-15-7-10-25-18(15)26-12-16(17)19(30)28-20(29)31/h2,7,10,12-14,27H,1,3-6,8-9,11H2,(H,25,26)(H,28,30,31)
InChIKeyUMSGAOSVXYBATI-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.24
Rot. Bonds6

About 13-[4-[[[1-(1,1-difluoroprop-2-enyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione

13-[4-[[[1-(1,1-difluoroprop-2-enyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione (PubChem CID 123763858) has the molecular formula C22H25F2N5O2 and a molecular weight of 429.47 g/mol. Its IUPAC name is 13-[4-[[[1-(1,1-difluoroprop-2-enyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

Compound Name13-[4-[[[1-(1,1-difluoroprop-2-enyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione
PubChem CID123763858
Molecular FormulaC22H25F2N5O2
Molecular Weight429.47 g/mol
Exact Mass429.20
IUPAC Name13-[4-[[[1-(1,1-difluoroprop-2-enyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione
SMILESC=CC(F)(F)C1(NCC2CCC(n3c(=O)[nH]c(=O)c4cnc5[nH]ccc5c43)CC2)CC1
InChIInChI=1S/C22H25F2N5O2/c1-2-22(23,24)21(8-9-21)27-11-13-3-5-14(6-4-13)29-17-15-7-10-25-18(15)26-12-16(17)19(30)28-20(29)31/h2,7,10,12-14,27H,1,3-6,8-9,11H2,(H,25,26)(H,28,30,31)
InChIKeyUMSGAOSVXYBATI-UHFFFAOYSA-N
XLogP3.24
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13-[4-[[[1-(1,1-difluoroprop-2-enyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(2-Aminopyrimidin-5-yl)-1-{[(1r)-1-cyclopropyl-2,2,2-trifluoroethyl]amino}-5h-pyrido[4,3-b]indole-4-carboxamide
CID 42622934
4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59292007
JAK1 inhibitor 38a
CID 155757100
4-[[(2R,4R)-1-[(4-chlorophenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 162659181
2-[(2-{[4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218594
2-[(2-{[2-fluoro-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218595
2-[(2-{[4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)-2-(trifluoromethyl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218596
Atl802
CID 24780383
4-amino-2,6-dimethyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazoline-8-carboxamide
CID 53326216
4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-methylpiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 122182159
N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carboxamide
CID 9858007
4-[[(1S,2R)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 11993785

Frequently Asked Questions

What is the IUPAC name of 13-[4-[[[1-(1,1-difluoroprop-2-enyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?
The IUPAC name of 13-[4-[[[1-(1,1-difluoroprop-2-enyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione (CID 123763858) is 13-[4-[[[1-(1,1-difluoroprop-2-enyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione.
What is the SMILES notation for 13-[4-[[[1-(1,1-difluoroprop-2-enyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?
The canonical SMILES for 13-[4-[[[1-(1,1-difluoroprop-2-enyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione is C=CC(F)(F)C1(NCC2CCC(n3c(=O)[nH]c(=O)c4cnc5[nH]ccc5c43)CC2)CC1.
What is the InChIKey of 13-[4-[[[1-(1,1-difluoroprop-2-enyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?
The InChIKey is UMSGAOSVXYBATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O2/c1-2-22(23,24)21(8-9-21)27-11-13-3-5-14(6-4-13)29-17-15-7-10-25-18(15)26-12-16(17)19(30)28-20(29)31/h2,7,10,12-14,27H,1,3-6,8-9,11H2,(H,25,26)(H,28,30,31).
What are the key properties of 13-[4-[[[1-(1,1-difluoroprop-2-enyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?
13-[4-[[[1-(1,1-difluoroprop-2-enyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione has a molecular weight of 429.47 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[[[1-(1,1-difluoroprop-2-enyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione is sourced from PubChem (CID 123763858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).