6-(1-benzyl-5-chloroindazol-7-yl)-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one

C34H41ClF2N8O — CID 141456738

IUPAC6-(1-benzyl-5-chloroindazol-7-yl)-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)cc4cnn(Cc5ccccc5)c34)cc2=O)C2CC(CCN2)C2C(CNN2C(F)F)NC1
InChIInChI=1S/C34H41ClF2N8O/c1-21-6-5-9-30(28-13-23(10-11-38-28)33-29(39-16-21)18-42-45(33)34(36)37)43-20-40-27(15-31(43)46)26-14-25(35)12-24-17-41-44(32(24)26)19-22-7-3-2-4-8-22/h2-4,7-8,12,14-15,17,20-21,23,28-30,33-34,38-39,42H,5-6,9-11,13,16,18-19H2,1H3/t21-,23?,28?,29?,30+,33?/m1/s1
InChIKeyJPBNHLZQHODWML-CPCBZFIZSA-N
MW651.21 g/mol
LogP5.06
Rot. Bonds5

About 6-(1-benzyl-5-chloroindazol-7-yl)-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one

6-(1-benzyl-5-chloroindazol-7-yl)-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one (PubChem CID 141456738) has the molecular formula C34H41ClF2N8O and a molecular weight of 651.21 g/mol. Its IUPAC name is 6-(1-benzyl-5-chloroindazol-7-yl)-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one.

Molecular Properties

Compound Name6-(1-benzyl-5-chloroindazol-7-yl)-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one
PubChem CID141456738
Molecular FormulaC34H41ClF2N8O
Molecular Weight651.21 g/mol
Exact Mass650.31
IUPAC Name6-(1-benzyl-5-chloroindazol-7-yl)-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)cc4cnn(Cc5ccccc5)c34)cc2=O)C2CC(CCN2)C2C(CNN2C(F)F)NC1
InChIInChI=1S/C34H41ClF2N8O/c1-21-6-5-9-30(28-13-23(10-11-38-28)33-29(39-16-21)18-42-45(33)34(36)37)43-20-40-27(15-31(43)46)26-14-25(35)12-24-17-41-44(32(24)26)19-22-7-3-2-4-8-22/h2-4,7-8,12,14-15,17,20-21,23,28-30,33-34,38-39,42H,5-6,9-11,13,16,18-19H2,1H3/t21-,23?,28?,29?,30+,33?/m1/s1
InChIKeyJPBNHLZQHODWML-CPCBZFIZSA-N
XLogP5.06
TPSA92.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.21
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 6-(1-benzyl-5-chloroindazol-7-yl)-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one 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 6-(1-benzyl-5-chloroindazol-7-yl)-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one?
The IUPAC name of 6-(1-benzyl-5-chloroindazol-7-yl)-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one (CID 141456738) is 6-(1-benzyl-5-chloroindazol-7-yl)-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one.
What is the SMILES notation for 6-(1-benzyl-5-chloroindazol-7-yl)-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one?
The canonical SMILES for 6-(1-benzyl-5-chloroindazol-7-yl)-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one is C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)cc4cnn(Cc5ccccc5)c34)cc2=O)C2CC(CCN2)C2C(CNN2C(F)F)NC1.
What is the InChIKey of 6-(1-benzyl-5-chloroindazol-7-yl)-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one?
The InChIKey is JPBNHLZQHODWML-CPCBZFIZSA-N. The full InChI is InChI=1S/C34H41ClF2N8O/c1-21-6-5-9-30(28-13-23(10-11-38-28)33-29(39-16-21)18-42-45(33)34(36)37)43-20-40-27(15-31(43)46)26-14-25(35)12-24-17-41-44(32(24)26)19-22-7-3-2-4-8-22/h2-4,7-8,12,14-15,17,20-21,23,28-30,33-34,38-39,42H,5-6,9-11,13,16,18-19H2,1H3/t21-,23?,28?,29?,30+,33?/m1/s1.
What are the key properties of 6-(1-benzyl-5-chloroindazol-7-yl)-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one?
6-(1-benzyl-5-chloroindazol-7-yl)-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one has a molecular weight of 651.21 g/mol, XLogP of 5.06, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzyl-5-chloroindazol-7-yl)-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one is sourced from PubChem (CID 141456738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).