(2R)-3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]-2-methylpropanamide

C29H28F2N6O — CID 139432174

IUPAC(2R)-3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]-2-methylpropanamide
SMILESC[C@H](Cn1cc(-c2cccc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)cn1)C(N)=O
InChIInChI=1S/C29H28F2N6O/c1-16(27(32)38)14-37-15-17(13-33-37)22-8-5-9-24(34-22)29-11-10-19(28(29,2)3)18-12-23(35-36-26(18)29)25-20(30)6-4-7-21(25)31/h4-9,12-13,15-16,19H,10-11,14H2,1-3H3,(H2,32,38)/t16-,19+,29+/m1/s1
InChIKeyFYDRTQSPVRWZNC-SKBDVJSQSA-N
MW514.58 g/mol
LogP5.01
Rot. Bonds6

About (2R)-3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]-2-methylpropanamide

(2R)-3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]-2-methylpropanamide (PubChem CID 139432174) has the molecular formula C29H28F2N6O and a molecular weight of 514.58 g/mol. Its IUPAC name is (2R)-3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]-2-methylpropanamide.

Molecular Properties

Compound Name(2R)-3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]-2-methylpropanamide
PubChem CID139432174
Molecular FormulaC29H28F2N6O
Molecular Weight514.58 g/mol
Exact Mass514.23
IUPAC Name(2R)-3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]-2-methylpropanamide
SMILESC[C@H](Cn1cc(-c2cccc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)cn1)C(N)=O
InChIInChI=1S/C29H28F2N6O/c1-16(27(32)38)14-37-15-17(13-33-37)22-8-5-9-24(34-22)29-11-10-19(28(29,2)3)18-12-23(35-36-26(18)29)25-20(30)6-4-7-21(25)31/h4-9,12-13,15-16,19H,10-11,14H2,1-3H3,(H2,32,38)/t16-,19+,29+/m1/s1
InChIKeyFYDRTQSPVRWZNC-SKBDVJSQSA-N
XLogP5.01
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]-2-methylpropanamide 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 (2R)-3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]-2-methylpropanamide?
The IUPAC name of (2R)-3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]-2-methylpropanamide (CID 139432174) is (2R)-3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]-2-methylpropanamide.
What is the SMILES notation for (2R)-3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]-2-methylpropanamide?
The canonical SMILES for (2R)-3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]-2-methylpropanamide is C[C@H](Cn1cc(-c2cccc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)cn1)C(N)=O.
What is the InChIKey of (2R)-3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]-2-methylpropanamide?
The InChIKey is FYDRTQSPVRWZNC-SKBDVJSQSA-N. The full InChI is InChI=1S/C29H28F2N6O/c1-16(27(32)38)14-37-15-17(13-33-37)22-8-5-9-24(34-22)29-11-10-19(28(29,2)3)18-12-23(35-36-26(18)29)25-20(30)6-4-7-21(25)31/h4-9,12-13,15-16,19H,10-11,14H2,1-3H3,(H2,32,38)/t16-,19+,29+/m1/s1.
What are the key properties of (2R)-3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]-2-methylpropanamide?
(2R)-3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]-2-methylpropanamide has a molecular weight of 514.58 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]-2-methylpropanamide is sourced from PubChem (CID 139432174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).