N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(dimethylamino)-6-ethyl-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide

C27H31ClF3N7O2 — CID 172629880

IUPACN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(dimethylamino)-6-ethyl-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
SMILESCCc1c(N2CCN[C@H]3CC[C@@H]32)c(=O)c2nc(N(C)C)c(C)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C27H31ClF3N7O2/c1-5-19-23(37-11-10-32-18-8-9-20(18)37)24(40)22-26(33-14(2)25(35-22)36(3)4)38(19)13-21(39)34-17-7-6-15(12-16(17)28)27(29,30)31/h6-7,12,18,20,32H,5,8-11,13H2,1-4H3,(H,34,39)/t18-,20-/m0/s1
InChIKeyUTJIKBCEORQXJW-ICSRJNTNSA-N
MW578.04 g/mol
LogP3.98
Rot. Bonds6

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(dimethylamino)-6-ethyl-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(dimethylamino)-6-ethyl-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide (PubChem CID 172629880) has the molecular formula C27H31ClF3N7O2 and a molecular weight of 578.04 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(dimethylamino)-6-ethyl-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(dimethylamino)-6-ethyl-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
PubChem CID172629880
Molecular FormulaC27H31ClF3N7O2
Molecular Weight578.04 g/mol
Exact Mass577.22
IUPAC NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(dimethylamino)-6-ethyl-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
SMILESCCc1c(N2CCN[C@H]3CC[C@@H]32)c(=O)c2nc(N(C)C)c(C)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C27H31ClF3N7O2/c1-5-19-23(37-11-10-32-18-8-9-20(18)37)24(40)22-26(33-14(2)25(35-22)36(3)4)38(19)13-21(39)34-17-7-6-15(12-16(17)28)27(29,30)31/h6-7,12,18,20,32H,5,8-11,13H2,1-4H3,(H,34,39)/t18-,20-/m0/s1
InChIKeyUTJIKBCEORQXJW-ICSRJNTNSA-N
XLogP3.98
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.04
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(dimethylamino)-6-ethyl-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide with MolForge

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Related Compounds

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[(1S,6S)-5-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2,3-dimethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629899
tert-butyl 5-[2-bromo-5-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-6-ethyl-8-oxopyrido[2,3-b]pyrazin-7-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
CID 172629741
tert-butyl (1S,6S)-5-[8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-ethyl-3-methylsulfanyl-5-oxopyrido[3,2-e][1,2,4]triazin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
CID 172629695
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-cyclopropyl-6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629722
2-[7-[(4aS,7aS)-4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 175680385
tert-butyl (3S)-4-[8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-3-(dimethylamino)-7-ethyl-5-oxopyrido[3,2-e][1,2,4]triazin-6-yl]-3-methylpiperazine-1-carboxylate
CID 172629644
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629443
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(difluoromethoxy)-6-ethyl-8-oxo-7-piperazin-1-ylpyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629540
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[2-(2,2-difluoropropyl)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629938
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide;propane
CID 172629731
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-ethyl-12-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-5-methyl-13-oxo-6-thia-2,4,8,10-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4,7,11-pentaen-10-yl]acetamide
CID 172629358
tert-butyl 4-[5-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(dimethylcarbamoyl)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-7-yl]piperazine-1-carboxylate
CID 172629418

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(dimethylamino)-6-ethyl-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide?
The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(dimethylamino)-6-ethyl-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide (CID 172629880) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(dimethylamino)-6-ethyl-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide.
What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(dimethylamino)-6-ethyl-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide?
The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(dimethylamino)-6-ethyl-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide is CCc1c(N2CCN[C@H]3CC[C@@H]32)c(=O)c2nc(N(C)C)c(C)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(dimethylamino)-6-ethyl-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide?
The InChIKey is UTJIKBCEORQXJW-ICSRJNTNSA-N. The full InChI is InChI=1S/C27H31ClF3N7O2/c1-5-19-23(37-11-10-32-18-8-9-20(18)37)24(40)22-26(33-14(2)25(35-22)36(3)4)38(19)13-21(39)34-17-7-6-15(12-16(17)28)27(29,30)31/h6-7,12,18,20,32H,5,8-11,13H2,1-4H3,(H,34,39)/t18-,20-/m0/s1.
What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(dimethylamino)-6-ethyl-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide?
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(dimethylamino)-6-ethyl-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide has a molecular weight of 578.04 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(dimethylamino)-6-ethyl-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide is sourced from PubChem (CID 172629880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).