N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-methyl-8-oxo-7,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

C21H18ClF3N8O3S — CID 25152613

IUPACN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-methyl-8-oxo-7,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H](NC(=O)c1ncnc2c1CN(C)CC(=O)N2)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C21H18ClF3N8O3S/c1-9(30-19(36)16-10-6-33(2)7-15(34)32-17(10)29-8-28-16)20-27-5-13(37-20)18(35)31-14-3-11(21(23,24)25)12(22)4-26-14/h3-5,8-9H,6-7H2,1-2H3,(H,30,36)(H,26,31,35)(H,28,29,32,34)/t9-/m1/s1
InChIKeyDSBCLCCCBJTAML-SECBINFHSA-N
MW554.94 g/mol
LogP3.13
Rot. Bonds5

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-methyl-8-oxo-7,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-methyl-8-oxo-7,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 25152613) has the molecular formula C21H18ClF3N8O3S and a molecular weight of 554.94 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-methyl-8-oxo-7,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-methyl-8-oxo-7,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID25152613
Molecular FormulaC21H18ClF3N8O3S
Molecular Weight554.94 g/mol
Exact Mass554.09
IUPAC NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-methyl-8-oxo-7,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H](NC(=O)c1ncnc2c1CN(C)CC(=O)N2)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C21H18ClF3N8O3S/c1-9(30-19(36)16-10-6-33(2)7-15(34)32-17(10)29-8-28-16)20-27-5-13(37-20)18(35)31-14-3-11(21(23,24)25)12(22)4-26-14/h3-5,8-9H,6-7H2,1-2H3,(H,30,36)(H,26,31,35)(H,28,29,32,34)/t9-/m1/s1
InChIKeyDSBCLCCCBJTAML-SECBINFHSA-N
XLogP3.13
TPSA142.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.94
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-methyl-8-oxo-7,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-methyl-8-oxo-7,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-methyl-8-oxo-7,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (CID 25152613) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-methyl-8-oxo-7,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-methyl-8-oxo-7,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-methyl-8-oxo-7,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is C[C@@H](NC(=O)c1ncnc2c1CN(C)CC(=O)N2)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.
What is the InChIKey of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-methyl-8-oxo-7,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is DSBCLCCCBJTAML-SECBINFHSA-N. The full InChI is InChI=1S/C21H18ClF3N8O3S/c1-9(30-19(36)16-10-6-33(2)7-15(34)32-17(10)29-8-28-16)20-27-5-13(37-20)18(35)31-14-3-11(21(23,24)25)12(22)4-26-14/h3-5,8-9H,6-7H2,1-2H3,(H,30,36)(H,26,31,35)(H,28,29,32,34)/t9-/m1/s1.
What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-methyl-8-oxo-7,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-methyl-8-oxo-7,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 554.94 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-methyl-8-oxo-7,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25152613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).