2-chloro-N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

C15H10ClF3N8OS — CID 58801426

IUPAC2-chloro-N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCNc1nc2sc(NC(=O)c3cnc(Cl)nc3C(F)(F)F)nc2c2c1ncn2C
InChIInChI=1S/C15H10ClF3N8OS/c1-20-10-6-8(27(2)4-22-6)7-12(25-10)29-14(23-7)26-11(28)5-3-21-13(16)24-9(5)15(17,18)19/h3-4H,1-2H3,(H,20,25)(H,23,26,28)
InChIKeyCSZFCAFJOGQHJI-UHFFFAOYSA-N
MW442.81 g/mol
LogP3.33
Rot. Bonds3

About 2-chloro-N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-chloro-N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 58801426) has the molecular formula C15H10ClF3N8OS and a molecular weight of 442.81 g/mol. Its IUPAC name is 2-chloro-N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID58801426
Molecular FormulaC15H10ClF3N8OS
Molecular Weight442.81 g/mol
Exact Mass442.03
IUPAC Name2-chloro-N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCNc1nc2sc(NC(=O)c3cnc(Cl)nc3C(F)(F)F)nc2c2c1ncn2C
InChIInChI=1S/C15H10ClF3N8OS/c1-20-10-6-8(27(2)4-22-6)7-12(25-10)29-14(23-7)26-11(28)5-3-21-13(16)24-9(5)15(17,18)19/h3-4H,1-2H3,(H,20,25)(H,23,26,28)
InChIKeyCSZFCAFJOGQHJI-UHFFFAOYSA-N
XLogP3.33
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.81
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-chloro-N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]thiophene-2-carboxamide
CID 58801439
2-chloro-N-ethyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 87369005
2-chloro-N-(4-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 2780354
4-(4-fluorophenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 21083790
4-(3-chloro-4-fluorophenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 11336972
N,12-dimethyl-4-pentan-3-yl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 21083782
12-methyl-8-(methylamino)-N-(2-piperidin-1-ylethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
CID 58801570
2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride
CID 2736708
N-[5-(diethylamino)pentan-2-yl]-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
CID 58712671
4-(4-methoxyphenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 21083879
N-[(4-fluorophenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide
CID 58801577
N-methyl-2,4-bis(trifluoromethyl)pyrimidine-5-carboxamide
CID 143467103

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-chloro-N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 58801426) is 2-chloro-N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-chloro-N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-chloro-N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is CNc1nc2sc(NC(=O)c3cnc(Cl)nc3C(F)(F)F)nc2c2c1ncn2C.
What is the InChIKey of 2-chloro-N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is CSZFCAFJOGQHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N8OS/c1-20-10-6-8(27(2)4-22-6)7-12(25-10)29-14(23-7)26-11(28)5-3-21-13(16)24-9(5)15(17,18)19/h3-4H,1-2H3,(H,20,25)(H,23,26,28).
What are the key properties of 2-chloro-N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-chloro-N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 442.81 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 58801426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).