N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[(1R,5S)-8-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide

C32H33ClF3N9O4 — CID 172629313

IUPACN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[(1R,5S)-8-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
SMILESCCc1c(N2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncnc(C)c2O)c(=O)c2nc(N(C)C)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C32H33ClF3N9O4/c1-5-22-27(43-12-18-7-8-19(13-43)45(18)31(49)26-28(47)16(2)38-15-39-26)29(48)25-30(37-11-23(41-25)42(3)4)44(22)14-24(46)40-21-9-6-17(10-20(21)33)32(34,35)36/h6,9-11,15,18-19,47H,5,7-8,12-14H2,1-4H3,(H,40,46)/t18-,19+
InChIKeyGBGBWHXIAJMJNZ-KDURUIRLSA-N
MW700.12 g/mol
LogP4.03
Rot. Bonds7

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[(1R,5S)-8-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[(1R,5S)-8-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide (PubChem CID 172629313) has the molecular formula C32H33ClF3N9O4 and a molecular weight of 700.12 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[(1R,5S)-8-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[(1R,5S)-8-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
PubChem CID172629313
Molecular FormulaC32H33ClF3N9O4
Molecular Weight700.12 g/mol
Exact Mass699.23
IUPAC NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[(1R,5S)-8-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
SMILESCCc1c(N2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncnc(C)c2O)c(=O)c2nc(N(C)C)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C32H33ClF3N9O4/c1-5-22-27(43-12-18-7-8-19(13-43)45(18)31(49)26-28(47)16(2)38-15-39-26)29(48)25-30(37-11-23(41-25)42(3)4)44(22)14-24(46)40-21-9-6-17(10-20(21)33)32(34,35)36/h6,9-11,15,18-19,47H,5,7-8,12-14H2,1-4H3,(H,40,46)/t18-,19+
InChIKeyGBGBWHXIAJMJNZ-KDURUIRLSA-N
XLogP4.03
TPSA149.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.12
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[(1R,5S)-8-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[(1R,5S)-8-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide?
The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[(1R,5S)-8-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide (CID 172629313) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[(1R,5S)-8-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide.
What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[(1R,5S)-8-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide?
The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[(1R,5S)-8-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide is CCc1c(N2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncnc(C)c2O)c(=O)c2nc(N(C)C)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[(1R,5S)-8-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide?
The InChIKey is GBGBWHXIAJMJNZ-KDURUIRLSA-N. The full InChI is InChI=1S/C32H33ClF3N9O4/c1-5-22-27(43-12-18-7-8-19(13-43)45(18)31(49)26-28(47)16(2)38-15-39-26)29(48)25-30(37-11-23(41-25)42(3)4)44(22)14-24(46)40-21-9-6-17(10-20(21)33)32(34,35)36/h6,9-11,15,18-19,47H,5,7-8,12-14H2,1-4H3,(H,40,46)/t18-,19+.
What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[(1R,5S)-8-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide?
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[(1R,5S)-8-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide has a molecular weight of 700.12 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[(1R,5S)-8-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide is sourced from PubChem (CID 172629313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).