N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-imidazol-1-ylbenzamide

C47H40F2N14O4 — CID 161186471

IUPACN-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-imidazol-1-ylbenzamide
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(=O)c3ccc(-n4ccnc4)cc3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(=O)c3ccc(F)cc3F)nc12
InChIInChI=1S/C25H22N8O2.C22H18F2N6O2/c1-15-17(11-23(34)28-15)10-18-13-27-33-22(29-19-4-5-19)12-21(30-24(18)33)31-25(35)16-2-6-20(7-3-16)32-9-8-26-14-32;1-11-12(7-20(31)26-11)6-13-10-25-30-19(27-15-3-4-15)9-18(28-21(13)30)29-22(32)16-5-2-14(23)8-17(16)24/h2-3,6-10,12-14,19,29H,1,4-5,11H2,(H,28,34)(H,30,31,35);2,5-6,8-10,15,27H,1,3-4,7H2,(H,26,31)(H,28,29,32)/b17-10+;12-6+
InChIKeyUTDLLZXVUPSKGU-BMFFYILASA-N
MW902.93 g/mol
LogP6.41
Rot. Bonds11

About N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-imidazol-1-ylbenzamide

N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-imidazol-1-ylbenzamide (PubChem CID 161186471) has the molecular formula C47H40F2N14O4 and a molecular weight of 902.93 g/mol. Its IUPAC name is N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-imidazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-imidazol-1-ylbenzamide
PubChem CID161186471
Molecular FormulaC47H40F2N14O4
Molecular Weight902.93 g/mol
Exact Mass902.33
IUPAC NameN-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-imidazol-1-ylbenzamide
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(=O)c3ccc(-n4ccnc4)cc3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(=O)c3ccc(F)cc3F)nc12
InChIInChI=1S/C25H22N8O2.C22H18F2N6O2/c1-15-17(11-23(34)28-15)10-18-13-27-33-22(29-19-4-5-19)12-21(30-24(18)33)31-25(35)16-2-6-20(7-3-16)32-9-8-26-14-32;1-11-12(7-20(31)26-11)6-13-10-25-30-19(27-15-3-4-15)9-18(28-21(13)30)29-22(32)16-5-2-14(23)8-17(16)24/h2-3,6-10,12-14,19,29H,1,4-5,11H2,(H,28,34)(H,30,31,35);2,5-6,8-10,15,27H,1,3-4,7H2,(H,26,31)(H,28,29,32)/b17-10+;12-6+
InChIKeyUTDLLZXVUPSKGU-BMFFYILASA-N
XLogP6.41
TPSA218.66 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500902.93
LogP ≤ 56.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-imidazol-1-ylbenzamide with MolForge

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Related Compounds

PTK6-IN-21b
CID 53484181
2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-((1-methyl-1H-imidazol-2-yl)methyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazol[1,2-b]pyridazin-2-yl)isonicotinamide
CID 76282324
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 76903330
N-(6-(1-(1-(2-aminoacetyl)piperidin-4-yl)-2-cyclopropyl-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-3-(pyridin-3-yl)benzamide
CID 90246264
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-cyclopropyl-1-methylpyrazol-3-yl)benzamide
CID 90283622
US9873709, Example 2-440
CID 117950407
US9873709, Example 2-278
CID 117950535
US9873709, Example 2-273
CID 117950539
US9873709, Example 2-46
CID 117950670
US9873709, Example 2-92
CID 117950694
US9873709, Example 2-396
CID 117950760
US9873709, Example 2-200
CID 117950863

Frequently Asked Questions

What is the IUPAC name of N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-imidazol-1-ylbenzamide?
The IUPAC name of N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-imidazol-1-ylbenzamide (CID 161186471) is N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-imidazol-1-ylbenzamide.
What is the SMILES notation for N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-imidazol-1-ylbenzamide?
The canonical SMILES for N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-imidazol-1-ylbenzamide is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(=O)c3ccc(-n4ccnc4)cc3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(=O)c3ccc(F)cc3F)nc12.
What is the InChIKey of N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-imidazol-1-ylbenzamide?
The InChIKey is UTDLLZXVUPSKGU-BMFFYILASA-N. The full InChI is InChI=1S/C25H22N8O2.C22H18F2N6O2/c1-15-17(11-23(34)28-15)10-18-13-27-33-22(29-19-4-5-19)12-21(30-24(18)33)31-25(35)16-2-6-20(7-3-16)32-9-8-26-14-32;1-11-12(7-20(31)26-11)6-13-10-25-30-19(27-15-3-4-15)9-18(28-21(13)30)29-22(32)16-5-2-14(23)8-17(16)24/h2-3,6-10,12-14,19,29H,1,4-5,11H2,(H,28,34)(H,30,31,35);2,5-6,8-10,15,27H,1,3-4,7H2,(H,26,31)(H,28,29,32)/b17-10+;12-6+.
What are the key properties of N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-imidazol-1-ylbenzamide?
N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-imidazol-1-ylbenzamide has a molecular weight of 902.93 g/mol, XLogP of 6.41, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-imidazol-1-ylbenzamide is sourced from PubChem (CID 161186471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).