N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8-oxo-5,6,7,9-tetrahydropyrimido[4,5-b]azepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

C21H17ClF3N7O3S — CID 25152614

IUPACN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8-oxo-5,6,7,9-tetrahydropyrimido[4,5-b]azepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H](NC(=O)c1ncnc2c1CCCC(=O)N2)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C21H17ClF3N7O3S/c1-9(30-19(35)16-10-3-2-4-15(33)32-17(10)29-8-28-16)20-27-7-13(36-20)18(34)31-14-5-11(21(23,24)25)12(22)6-26-14/h5-9H,2-4H2,1H3,(H,30,35)(H,26,31,34)(H,28,29,32,33)/t9-/m1/s1
InChIKeySVVMDHBNPUIBAP-SECBINFHSA-N
MW539.93 g/mol
LogP4.02
Rot. Bonds5

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8-oxo-5,6,7,9-tetrahydropyrimido[4,5-b]azepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8-oxo-5,6,7,9-tetrahydropyrimido[4,5-b]azepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 25152614) has the molecular formula C21H17ClF3N7O3S and a molecular weight of 539.93 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8-oxo-5,6,7,9-tetrahydropyrimido[4,5-b]azepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8-oxo-5,6,7,9-tetrahydropyrimido[4,5-b]azepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID25152614
Molecular FormulaC21H17ClF3N7O3S
Molecular Weight539.93 g/mol
Exact Mass539.08
IUPAC NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8-oxo-5,6,7,9-tetrahydropyrimido[4,5-b]azepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H](NC(=O)c1ncnc2c1CCCC(=O)N2)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C21H17ClF3N7O3S/c1-9(30-19(35)16-10-3-2-4-15(33)32-17(10)29-8-28-16)20-27-7-13(36-20)18(34)31-14-5-11(21(23,24)25)12(22)6-26-14/h5-9H,2-4H2,1H3,(H,30,35)(H,26,31,34)(H,28,29,32,33)/t9-/m1/s1
InChIKeySVVMDHBNPUIBAP-SECBINFHSA-N
XLogP4.02
TPSA138.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.93
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8-oxo-5,6,7,9-tetrahydropyrimido[4,5-b]azepine-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-[(8-oxo-5,6,7,9-tetrahydropyrimido[4,5-b]azepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8-oxo-5,6,7,9-tetrahydropyrimido[4,5-b]azepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (CID 25152614) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8-oxo-5,6,7,9-tetrahydropyrimido[4,5-b]azepine-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-[(8-oxo-5,6,7,9-tetrahydropyrimido[4,5-b]azepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8-oxo-5,6,7,9-tetrahydropyrimido[4,5-b]azepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is C[C@@H](NC(=O)c1ncnc2c1CCCC(=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-[(8-oxo-5,6,7,9-tetrahydropyrimido[4,5-b]azepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is SVVMDHBNPUIBAP-SECBINFHSA-N. The full InChI is InChI=1S/C21H17ClF3N7O3S/c1-9(30-19(35)16-10-3-2-4-15(33)32-17(10)29-8-28-16)20-27-7-13(36-20)18(34)31-14-5-11(21(23,24)25)12(22)6-26-14/h5-9H,2-4H2,1H3,(H,30,35)(H,26,31,34)(H,28,29,32,33)/t9-/m1/s1.
What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8-oxo-5,6,7,9-tetrahydropyrimido[4,5-b]azepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8-oxo-5,6,7,9-tetrahydropyrimido[4,5-b]azepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 539.93 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8-oxo-5,6,7,9-tetrahydropyrimido[4,5-b]azepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25152614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).