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

C24H23F2N5O2 — CID 118124602

IUPAC(9S)-5-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCOc1cc(-c2cccc(C(C)(F)F)c2)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccccn1
InChIInChI=1S/C24H23F2N5O2/c1-24(25,26)16-7-5-6-15(12-16)18-13-19(33-2)21-22(28-18)31(17-9-11-30(21)14-17)23(32)29-20-8-3-4-10-27-20/h3-8,10,12-13,17H,9,11,14H2,1-2H3,(H,27,29,32)/t17-/m0/s1
InChIKeyMMFADEDKJBXXNO-KRWDZBQOSA-N
MW451.48 g/mol
LogP4.89
Rot. Bonds4

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

(9S)-5-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118124602) has the molecular formula C24H23F2N5O2 and a molecular weight of 451.48 g/mol. Its IUPAC name is (9S)-5-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-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-(1,1-difluoroethyl)phenyl]-3-methoxy-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118124602
Molecular FormulaC24H23F2N5O2
Molecular Weight451.48 g/mol
Exact Mass451.18
IUPAC Name(9S)-5-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCOc1cc(-c2cccc(C(C)(F)F)c2)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccccn1
InChIInChI=1S/C24H23F2N5O2/c1-24(25,26)16-7-5-6-15(12-16)18-13-19(33-2)21-22(28-18)31(17-9-11-30(21)14-17)23(32)29-20-8-3-4-10-27-20/h3-8,10,12-13,17H,9,11,14H2,1-2H3,(H,27,29,32)/t17-/m0/s1
InChIKeyMMFADEDKJBXXNO-KRWDZBQOSA-N
XLogP4.89
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9S)-5-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-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-(1,1-difluoroethyl)phenyl]-3-methoxy-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118124602) is (9S)-5-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-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-(1,1-difluoroethyl)phenyl]-3-methoxy-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-(1,1-difluoroethyl)phenyl]-3-methoxy-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is COc1cc(-c2cccc(C(C)(F)F)c2)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccccn1.
What is the InChIKey of (9S)-5-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is MMFADEDKJBXXNO-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H23F2N5O2/c1-24(25,26)16-7-5-6-15(12-16)18-13-19(33-2)21-22(28-18)31(17-9-11-30(21)14-17)23(32)29-20-8-3-4-10-27-20/h3-8,10,12-13,17H,9,11,14H2,1-2H3,(H,27,29,32)/t17-/m0/s1.
What are the key properties of (9S)-5-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-5-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-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 451.48 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-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 118124602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).