10-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,6,10-triazatricyclo[6.3.0.02,6]undeca-2,4-diene-5-carboxamide

C22H22FN5O — CID 131671268

IUPAC10-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,6,10-triazatricyclo[6.3.0.02,6]undeca-2,4-diene-5-carboxamide
SMILESO=C(NCc1cccnc1)c1ncc2n1CC1CN(Cc3ccc(F)cc3)CC21
InChIInChI=1S/C22H22FN5O/c23-18-5-3-15(4-6-18)11-27-12-17-13-28-20(19(17)14-27)10-25-21(28)22(29)26-9-16-2-1-7-24-8-16/h1-8,10,17,19H,9,11-14H2,(H,26,29)
InChIKeyHVCBCEUSPKROKP-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.58
Rot. Bonds5

About 10-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,6,10-triazatricyclo[6.3.0.02,6]undeca-2,4-diene-5-carboxamide

10-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,6,10-triazatricyclo[6.3.0.02,6]undeca-2,4-diene-5-carboxamide (PubChem CID 131671268) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 10-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,6,10-triazatricyclo[6.3.0.02,6]undeca-2,4-diene-5-carboxamide.

Molecular Properties

Compound Name10-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,6,10-triazatricyclo[6.3.0.02,6]undeca-2,4-diene-5-carboxamide
PubChem CID131671268
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name10-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,6,10-triazatricyclo[6.3.0.02,6]undeca-2,4-diene-5-carboxamide
SMILESO=C(NCc1cccnc1)c1ncc2n1CC1CN(Cc3ccc(F)cc3)CC21
InChIInChI=1S/C22H22FN5O/c23-18-5-3-15(4-6-18)11-27-12-17-13-28-20(19(17)14-27)10-25-21(28)22(29)26-9-16-2-1-7-24-8-16/h1-8,10,17,19H,9,11-14H2,(H,26,29)
InChIKeyHVCBCEUSPKROKP-UHFFFAOYSA-N
XLogP2.58
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-5-(pyridin-3-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 171695021
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155824655
(3aS,6aR)-2-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124802300
4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 53135643
2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 1204787
(3S)-1-[(4-fluorophenyl)methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 38100346
N-[(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethylamino)benzamide
CID 51086157
2-[(4-fluorophenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109305502
N-[(4-fluorophenyl)methyl]-3,9-dihydroxy-1,8-dioxo-2-(pyridin-3-ylmethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 67310271
4-N-(4-fluorophenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047677
4-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 1427973
2-[(4-fluorophenyl)methoxy]-N-(pyridin-3-ylmethyl)benzamide
CID 8851794

Frequently Asked Questions

What is the IUPAC name of 10-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,6,10-triazatricyclo[6.3.0.02,6]undeca-2,4-diene-5-carboxamide?
The IUPAC name of 10-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,6,10-triazatricyclo[6.3.0.02,6]undeca-2,4-diene-5-carboxamide (CID 131671268) is 10-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,6,10-triazatricyclo[6.3.0.02,6]undeca-2,4-diene-5-carboxamide.
What is the SMILES notation for 10-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,6,10-triazatricyclo[6.3.0.02,6]undeca-2,4-diene-5-carboxamide?
The canonical SMILES for 10-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,6,10-triazatricyclo[6.3.0.02,6]undeca-2,4-diene-5-carboxamide is O=C(NCc1cccnc1)c1ncc2n1CC1CN(Cc3ccc(F)cc3)CC21.
What is the InChIKey of 10-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,6,10-triazatricyclo[6.3.0.02,6]undeca-2,4-diene-5-carboxamide?
The InChIKey is HVCBCEUSPKROKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c23-18-5-3-15(4-6-18)11-27-12-17-13-28-20(19(17)14-27)10-25-21(28)22(29)26-9-16-2-1-7-24-8-16/h1-8,10,17,19H,9,11-14H2,(H,26,29).
What are the key properties of 10-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,6,10-triazatricyclo[6.3.0.02,6]undeca-2,4-diene-5-carboxamide?
10-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,6,10-triazatricyclo[6.3.0.02,6]undeca-2,4-diene-5-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,6,10-triazatricyclo[6.3.0.02,6]undeca-2,4-diene-5-carboxamide is sourced from PubChem (CID 131671268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).