(9S)-5-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C24H22FN5O2 — CID 157340368

IUPAC(9S)-5-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(CCc1cccc(F)c1)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
InChIInChI=1S/C24H22FN5O2/c25-17-5-3-4-16(14-17)7-10-21(31)19-8-9-20-23(27-19)30(18-11-13-29(20)15-18)24(32)28-22-6-1-2-12-26-22/h1-6,8-9,12,14,18H,7,10-11,13,15H2,(H,26,28,32)/t18-/m0/s1
InChIKeyQKTYCLQKRUJXJX-SFHVURJKSA-N
MW431.47 g/mol
LogP4.06
Rot. Bonds5

About (9S)-5-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 157340368) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is (9S)-5-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-5-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID157340368
Molecular FormulaC24H22FN5O2
Molecular Weight431.47 g/mol
Exact Mass431.18
IUPAC Name(9S)-5-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(CCc1cccc(F)c1)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
InChIInChI=1S/C24H22FN5O2/c25-17-5-3-4-16(14-17)7-10-21(31)19-8-9-20-23(27-19)30(18-11-13-29(20)15-18)24(32)28-22-6-1-2-12-26-22/h1-6,8-9,12,14,18H,7,10-11,13,15H2,(H,26,28,32)/t18-/m0/s1
InChIKeyQKTYCLQKRUJXJX-SFHVURJKSA-N
XLogP4.06
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-5-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-5-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-5-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 157340368) is (9S)-5-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-5-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-5-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(CCc1cccc(F)c1)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.
What is the InChIKey of (9S)-5-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is QKTYCLQKRUJXJX-SFHVURJKSA-N. The full InChI is InChI=1S/C24H22FN5O2/c25-17-5-3-4-16(14-17)7-10-21(31)19-8-9-20-23(27-19)30(18-11-13-29(20)15-18)24(32)28-22-6-1-2-12-26-22/h1-6,8-9,12,14,18H,7,10-11,13,15H2,(H,26,28,32)/t18-/m0/s1.
What are the key properties of (9S)-5-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-5-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 431.47 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 157340368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).