6-[5-chloro-1-(2-hydroxyethyl)indazol-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

C29H39ClF2N8O2 — CID 141456655

IUPAC6-[5-chloro-1-(2-hydroxyethyl)indazol-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(CCO)c34)cc2=O)C2CC(CCN2)C2C(CNN2C(F)F)NC1
InChIInChI=1S/C29H39ClF2N8O2/c1-17-3-2-4-25(23-10-18(5-6-33-23)28-24(34-13-17)15-37-40(28)29(31)32)38-16-35-22(12-26(38)42)21-11-20(30)9-19-14-36-39(7-8-41)27(19)21/h9,11-12,14,16-18,23-25,28-29,33-34,37,41H,2-8,10,13,15H2,1H3/t17-,18?,23?,24?,25+,28?/m1/s1
InChIKeyGHECBLQJJNMIOF-LGCWUCBUSA-N
MW605.13 g/mol
LogP3.00
Rot. Bonds5

About 6-[5-chloro-1-(2-hydroxyethyl)indazol-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-[5-chloro-1-(2-hydroxyethyl)indazol-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 141456655) has the molecular formula C29H39ClF2N8O2 and a molecular weight of 605.13 g/mol. Its IUPAC name is 6-[5-chloro-1-(2-hydroxyethyl)indazol-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-[5-chloro-1-(2-hydroxyethyl)indazol-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 CID141456655
Molecular FormulaC29H39ClF2N8O2
Molecular Weight605.13 g/mol
Exact Mass604.29
IUPAC Name6-[5-chloro-1-(2-hydroxyethyl)indazol-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(CCO)c34)cc2=O)C2CC(CCN2)C2C(CNN2C(F)F)NC1
InChIInChI=1S/C29H39ClF2N8O2/c1-17-3-2-4-25(23-10-18(5-6-33-23)28-24(34-13-17)15-37-40(28)29(31)32)38-16-35-22(12-26(38)42)21-11-20(30)9-19-14-36-39(7-8-41)27(19)21/h9,11-12,14,16-18,23-25,28-29,33-34,37,41H,2-8,10,13,15H2,1H3/t17-,18?,23?,24?,25+,28?/m1/s1
InChIKeyGHECBLQJJNMIOF-LGCWUCBUSA-N
XLogP3.00
TPSA112.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.13
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[5-chloro-1-(2-hydroxyethyl)indazol-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-[5-chloro-1-(2-hydroxyethyl)indazol-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-[5-chloro-1-(2-hydroxyethyl)indazol-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 141456655) is 6-[5-chloro-1-(2-hydroxyethyl)indazol-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-[5-chloro-1-(2-hydroxyethyl)indazol-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-[5-chloro-1-(2-hydroxyethyl)indazol-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(CCO)c34)cc2=O)C2CC(CCN2)C2C(CNN2C(F)F)NC1.
What is the InChIKey of 6-[5-chloro-1-(2-hydroxyethyl)indazol-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 GHECBLQJJNMIOF-LGCWUCBUSA-N. The full InChI is InChI=1S/C29H39ClF2N8O2/c1-17-3-2-4-25(23-10-18(5-6-33-23)28-24(34-13-17)15-37-40(28)29(31)32)38-16-35-22(12-26(38)42)21-11-20(30)9-19-14-36-39(7-8-41)27(19)21/h9,11-12,14,16-18,23-25,28-29,33-34,37,41H,2-8,10,13,15H2,1H3/t17-,18?,23?,24?,25+,28?/m1/s1.
What are the key properties of 6-[5-chloro-1-(2-hydroxyethyl)indazol-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-[5-chloro-1-(2-hydroxyethyl)indazol-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 605.13 g/mol, XLogP of 3.00, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-1-(2-hydroxyethyl)indazol-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 141456655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).