1-[14,15-difluoro-6-propan-2-yl-10-(1-propylpyrazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one

C26H37F2N5O2 — CID 110073736

IUPAC1-[14,15-difluoro-6-propan-2-yl-10-(1-propylpyrazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
SMILESCCCn1cc(C(=O)N2CCCN(C(C)C)CCCN(C(=O)CC)c3cc(F)c(F)cc3C2)cn1
InChIInChI=1S/C26H37F2N5O2/c1-5-9-32-18-21(16-29-32)26(35)31-12-7-10-30(19(3)4)11-8-13-33(25(34)6-2)24-15-23(28)22(27)14-20(24)17-31/h14-16,18-19H,5-13,17H2,1-4H3
InChIKeyZFNDUIQAVDCOBL-UHFFFAOYSA-N
MW489.61 g/mol
LogP4.46
Rot. Bonds5

About 1-[14,15-difluoro-6-propan-2-yl-10-(1-propylpyrazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one

1-[14,15-difluoro-6-propan-2-yl-10-(1-propylpyrazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one (PubChem CID 110073736) has the molecular formula C26H37F2N5O2 and a molecular weight of 489.61 g/mol. Its IUPAC name is 1-[14,15-difluoro-6-propan-2-yl-10-(1-propylpyrazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[14,15-difluoro-6-propan-2-yl-10-(1-propylpyrazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
PubChem CID110073736
Molecular FormulaC26H37F2N5O2
Molecular Weight489.61 g/mol
Exact Mass489.29
IUPAC Name1-[14,15-difluoro-6-propan-2-yl-10-(1-propylpyrazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
SMILESCCCn1cc(C(=O)N2CCCN(C(C)C)CCCN(C(=O)CC)c3cc(F)c(F)cc3C2)cn1
InChIInChI=1S/C26H37F2N5O2/c1-5-9-32-18-21(16-29-32)26(35)31-12-7-10-30(19(3)4)11-8-13-33(25(34)6-2)24-15-23(28)22(27)14-20(24)17-31/h14-16,18-19H,5-13,17H2,1-4H3
InChIKeyZFNDUIQAVDCOBL-UHFFFAOYSA-N
XLogP4.46
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[14,15-difluoro-6-propan-2-yl-10-(1-propylpyrazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one with MolForge

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Related Compounds

1-[14,15-difluoro-6-propan-2-yl-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 133079648
1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-pyrazol-1-ylbutan-1-one
CID 110073538
1-[10-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-14,15-difluoro-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110073747
1-[14,15-difluoro-6-propan-2-yl-10-(2-pyridin-3-ylacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110073610
1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(2-methylimidazol-1-yl)propan-1-one
CID 110073539
3-cyclohexyl-1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)propan-1-one
CID 110073595
1-[14,15-difluoro-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 133080542
1-[14,15-difluoro-10-(6-methoxypyridine-3-carbonyl)-6-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110073719
1-[14,15-difluoro-10-[2-(3-methoxyphenoxy)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110073565
1-[10-[3-(dimethylamino)benzoyl]-14,15-difluoro-6-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110073686
1-[14,15-difluoro-6-methyl-10-(5-methyl-3-propan-2-yl-1,2-oxazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110073701
1-[14-chloro-6-propan-2-yl-9-(1-propylpyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133071717

Frequently Asked Questions

What is the IUPAC name of 1-[14,15-difluoro-6-propan-2-yl-10-(1-propylpyrazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?
The IUPAC name of 1-[14,15-difluoro-6-propan-2-yl-10-(1-propylpyrazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one (CID 110073736) is 1-[14,15-difluoro-6-propan-2-yl-10-(1-propylpyrazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one.
What is the SMILES notation for 1-[14,15-difluoro-6-propan-2-yl-10-(1-propylpyrazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?
The canonical SMILES for 1-[14,15-difluoro-6-propan-2-yl-10-(1-propylpyrazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one is CCCn1cc(C(=O)N2CCCN(C(C)C)CCCN(C(=O)CC)c3cc(F)c(F)cc3C2)cn1.
What is the InChIKey of 1-[14,15-difluoro-6-propan-2-yl-10-(1-propylpyrazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?
The InChIKey is ZFNDUIQAVDCOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F2N5O2/c1-5-9-32-18-21(16-29-32)26(35)31-12-7-10-30(19(3)4)11-8-13-33(25(34)6-2)24-15-23(28)22(27)14-20(24)17-31/h14-16,18-19H,5-13,17H2,1-4H3.
What are the key properties of 1-[14,15-difluoro-6-propan-2-yl-10-(1-propylpyrazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?
1-[14,15-difluoro-6-propan-2-yl-10-(1-propylpyrazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one has a molecular weight of 489.61 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[14,15-difluoro-6-propan-2-yl-10-(1-propylpyrazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one is sourced from PubChem (CID 110073736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).