4-[4-[(1R,7S)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide

C25H20FN5O — CID 134439763

IUPAC4-[4-[(1R,7S)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide
SMILESNC(=O)c1ccc(-c2cc(-c3c(-c4ccc(F)cn4)nc4n3[C@@H]3CC[C@H]4C3)ccn2)cc1
InChIInChI=1S/C25H20FN5O/c26-18-6-8-20(29-13-18)22-23(31-19-7-5-17(11-19)25(31)30-22)16-9-10-28-21(12-16)14-1-3-15(4-2-14)24(27)32/h1-4,6,8-10,12-13,17,19H,5,7,11H2,(H2,27,32)/t17-,19+/m0/s1
InChIKeyIGWPJSQVBRPANZ-PKOBYXMFSA-N
MW425.47 g/mol
LogP4.73
Rot. Bonds4

About 4-[4-[(1R,7S)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide

4-[4-[(1R,7S)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide (PubChem CID 134439763) has the molecular formula C25H20FN5O and a molecular weight of 425.47 g/mol. Its IUPAC name is 4-[4-[(1R,7S)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[4-[(1R,7S)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide
PubChem CID134439763
Molecular FormulaC25H20FN5O
Molecular Weight425.47 g/mol
Exact Mass425.17
IUPAC Name4-[4-[(1R,7S)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide
SMILESNC(=O)c1ccc(-c2cc(-c3c(-c4ccc(F)cn4)nc4n3[C@@H]3CC[C@H]4C3)ccn2)cc1
InChIInChI=1S/C25H20FN5O/c26-18-6-8-20(29-13-18)22-23(31-19-7-5-17(11-19)25(31)30-22)16-9-10-28-21(12-16)14-1-3-15(4-2-14)24(27)32/h1-4,6,8-10,12-13,17,19H,5,7,11H2,(H2,27,32)/t17-,19+/m0/s1
InChIKeyIGWPJSQVBRPANZ-PKOBYXMFSA-N
XLogP4.73
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,7S)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide?
The IUPAC name of 4-[4-[(1R,7S)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide (CID 134439763) is 4-[4-[(1R,7S)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[4-[(1R,7S)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide?
The canonical SMILES for 4-[4-[(1R,7S)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide is NC(=O)c1ccc(-c2cc(-c3c(-c4ccc(F)cn4)nc4n3[C@@H]3CC[C@H]4C3)ccn2)cc1.
What is the InChIKey of 4-[4-[(1R,7S)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide?
The InChIKey is IGWPJSQVBRPANZ-PKOBYXMFSA-N. The full InChI is InChI=1S/C25H20FN5O/c26-18-6-8-20(29-13-18)22-23(31-19-7-5-17(11-19)25(31)30-22)16-9-10-28-21(12-16)14-1-3-15(4-2-14)24(27)32/h1-4,6,8-10,12-13,17,19H,5,7,11H2,(H2,27,32)/t17-,19+/m0/s1.
What are the key properties of 4-[4-[(1R,7S)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide?
4-[4-[(1R,7S)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide has a molecular weight of 425.47 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R,7S)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 134439763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).