N-cyclopropyl-3-(4,4-difluoropentylamino)-2-(methyliminomethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide

C24H31F2N5O — CID 129300235

IUPACN-cyclopropyl-3-(4,4-difluoropentylamino)-2-(methyliminomethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide
SMILESC/N=C/c1c(NCCCC(C)(F)F)cccc1C(=O)N(C1CC1)C1CCc2[nH]ncc2C1
InChIInChI=1S/C24H31F2N5O/c1-24(25,26)11-4-12-28-22-6-3-5-19(20(22)15-27-2)23(32)31(17-7-8-17)18-9-10-21-16(13-18)14-29-30-21/h3,5-6,14-15,17-18,28H,4,7-13H2,1-2H3,(H,29,30)/b27-15+
InChIKeyCPHCGWHMQKHHIG-JFLMPSFJSA-N
MW443.54 g/mol
LogP4.47
Rot. Bonds9

About N-cyclopropyl-3-(4,4-difluoropentylamino)-2-(methyliminomethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide

N-cyclopropyl-3-(4,4-difluoropentylamino)-2-(methyliminomethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide (PubChem CID 129300235) has the molecular formula C24H31F2N5O and a molecular weight of 443.54 g/mol. Its IUPAC name is N-cyclopropyl-3-(4,4-difluoropentylamino)-2-(methyliminomethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-(4,4-difluoropentylamino)-2-(methyliminomethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide
PubChem CID129300235
Molecular FormulaC24H31F2N5O
Molecular Weight443.54 g/mol
Exact Mass443.25
IUPAC NameN-cyclopropyl-3-(4,4-difluoropentylamino)-2-(methyliminomethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide
SMILESC/N=C/c1c(NCCCC(C)(F)F)cccc1C(=O)N(C1CC1)C1CCc2[nH]ncc2C1
InChIInChI=1S/C24H31F2N5O/c1-24(25,26)11-4-12-28-22-6-3-5-19(20(22)15-27-2)23(32)31(17-7-8-17)18-9-10-21-16(13-18)14-29-30-21/h3,5-6,14-15,17-18,28H,4,7-13H2,1-2H3,(H,29,30)/b27-15+
InChIKeyCPHCGWHMQKHHIG-JFLMPSFJSA-N
XLogP4.47
TPSA73.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-(4,4-difluoropentylamino)-2-(methyliminomethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide?
The IUPAC name of N-cyclopropyl-3-(4,4-difluoropentylamino)-2-(methyliminomethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide (CID 129300235) is N-cyclopropyl-3-(4,4-difluoropentylamino)-2-(methyliminomethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide.
What is the SMILES notation for N-cyclopropyl-3-(4,4-difluoropentylamino)-2-(methyliminomethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide?
The canonical SMILES for N-cyclopropyl-3-(4,4-difluoropentylamino)-2-(methyliminomethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide is C/N=C/c1c(NCCCC(C)(F)F)cccc1C(=O)N(C1CC1)C1CCc2[nH]ncc2C1.
What is the InChIKey of N-cyclopropyl-3-(4,4-difluoropentylamino)-2-(methyliminomethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide?
The InChIKey is CPHCGWHMQKHHIG-JFLMPSFJSA-N. The full InChI is InChI=1S/C24H31F2N5O/c1-24(25,26)11-4-12-28-22-6-3-5-19(20(22)15-27-2)23(32)31(17-7-8-17)18-9-10-21-16(13-18)14-29-30-21/h3,5-6,14-15,17-18,28H,4,7-13H2,1-2H3,(H,29,30)/b27-15+.
What are the key properties of N-cyclopropyl-3-(4,4-difluoropentylamino)-2-(methyliminomethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide?
N-cyclopropyl-3-(4,4-difluoropentylamino)-2-(methyliminomethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide has a molecular weight of 443.54 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-(4,4-difluoropentylamino)-2-(methyliminomethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide is sourced from PubChem (CID 129300235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).