(1S,8R)-N-[4-cyclopropyl-3-(1-methylpyrazol-3-yl)phenyl]-6-fluoro-4,11-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide

C23H22FN5O — CID 176940955

IUPAC(1S,8R)-N-[4-cyclopropyl-3-(1-methylpyrazol-3-yl)phenyl]-6-fluoro-4,11-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide
SMILESCn1ccc(-c2cc(NC(=O)N3[C@@H]4CC[C@H]3c3cncc(F)c34)ccc2C2CC2)n1
InChIInChI=1S/C23H22FN5O/c1-28-9-8-19(27-28)16-10-14(4-5-15(16)13-2-3-13)26-23(30)29-20-6-7-21(29)22-17(20)11-25-12-18(22)24/h4-5,8-13,20-21H,2-3,6-7H2,1H3,(H,26,30)/t20-,21+/m0/s1
InChIKeyVYHHEOZBFPFJHL-LEWJYISDSA-N
MW403.46 g/mol
LogP4.92
Rot. Bonds3

About (1S,8R)-N-[4-cyclopropyl-3-(1-methylpyrazol-3-yl)phenyl]-6-fluoro-4,11-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide

(1S,8R)-N-[4-cyclopropyl-3-(1-methylpyrazol-3-yl)phenyl]-6-fluoro-4,11-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide (PubChem CID 176940955) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is (1S,8R)-N-[4-cyclopropyl-3-(1-methylpyrazol-3-yl)phenyl]-6-fluoro-4,11-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide.

Molecular Properties

Compound Name(1S,8R)-N-[4-cyclopropyl-3-(1-methylpyrazol-3-yl)phenyl]-6-fluoro-4,11-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide
PubChem CID176940955
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC Name(1S,8R)-N-[4-cyclopropyl-3-(1-methylpyrazol-3-yl)phenyl]-6-fluoro-4,11-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide
SMILESCn1ccc(-c2cc(NC(=O)N3[C@@H]4CC[C@H]3c3cncc(F)c34)ccc2C2CC2)n1
InChIInChI=1S/C23H22FN5O/c1-28-9-8-19(27-28)16-10-14(4-5-15(16)13-2-3-13)26-23(30)29-20-6-7-21(29)22-17(20)11-25-12-18(22)24/h4-5,8-13,20-21H,2-3,6-7H2,1H3,(H,26,30)/t20-,21+/m0/s1
InChIKeyVYHHEOZBFPFJHL-LEWJYISDSA-N
XLogP4.92
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,8R)-N-[4-cyclopropyl-3-(1-methylpyrazol-3-yl)phenyl]-6-fluoro-4,11-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-N-[4-cyclopropyl-3-(1-methylpyrazol-3-yl)phenyl]-6-fluoro-4,11-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide?
The IUPAC name of (1S,8R)-N-[4-cyclopropyl-3-(1-methylpyrazol-3-yl)phenyl]-6-fluoro-4,11-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide (CID 176940955) is (1S,8R)-N-[4-cyclopropyl-3-(1-methylpyrazol-3-yl)phenyl]-6-fluoro-4,11-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide.
What is the SMILES notation for (1S,8R)-N-[4-cyclopropyl-3-(1-methylpyrazol-3-yl)phenyl]-6-fluoro-4,11-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide?
The canonical SMILES for (1S,8R)-N-[4-cyclopropyl-3-(1-methylpyrazol-3-yl)phenyl]-6-fluoro-4,11-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide is Cn1ccc(-c2cc(NC(=O)N3[C@@H]4CC[C@H]3c3cncc(F)c34)ccc2C2CC2)n1.
What is the InChIKey of (1S,8R)-N-[4-cyclopropyl-3-(1-methylpyrazol-3-yl)phenyl]-6-fluoro-4,11-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide?
The InChIKey is VYHHEOZBFPFJHL-LEWJYISDSA-N. The full InChI is InChI=1S/C23H22FN5O/c1-28-9-8-19(27-28)16-10-14(4-5-15(16)13-2-3-13)26-23(30)29-20-6-7-21(29)22-17(20)11-25-12-18(22)24/h4-5,8-13,20-21H,2-3,6-7H2,1H3,(H,26,30)/t20-,21+/m0/s1.
What are the key properties of (1S,8R)-N-[4-cyclopropyl-3-(1-methylpyrazol-3-yl)phenyl]-6-fluoro-4,11-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide?
(1S,8R)-N-[4-cyclopropyl-3-(1-methylpyrazol-3-yl)phenyl]-6-fluoro-4,11-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide has a molecular weight of 403.46 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-N-[4-cyclopropyl-3-(1-methylpyrazol-3-yl)phenyl]-6-fluoro-4,11-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide is sourced from PubChem (CID 176940955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).