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

C31H33ClF3N9O4 — CID 172629326

IUPACN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[(2R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)C[C@H]2C)c(=O)c2nc(N(C)C)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C31H33ClF3N9O4/c1-6-21-26(43-10-9-42(13-16(43)2)30(48)25-27(46)17(3)37-15-38-25)28(47)24-29(36-12-22(40-24)41(4)5)44(21)14-23(45)39-20-8-7-18(11-19(20)32)31(33,34)35/h7-8,11-12,15-16,46H,6,9-10,13-14H2,1-5H3,(H,39,45)/t16-/m1/s1
InChIKeyXMYFOCUHHKLFAS-MRXNPFEDSA-N
MW688.11 g/mol
LogP3.89
Rot. Bonds7

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

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[(2R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide (PubChem CID 172629326) has the molecular formula C31H33ClF3N9O4 and a molecular weight of 688.11 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[(2R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-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-[(2R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
PubChem CID172629326
Molecular FormulaC31H33ClF3N9O4
Molecular Weight688.11 g/mol
Exact Mass687.23
IUPAC NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[(2R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)C[C@H]2C)c(=O)c2nc(N(C)C)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C31H33ClF3N9O4/c1-6-21-26(43-10-9-42(13-16(43)2)30(48)25-27(46)17(3)37-15-38-25)28(47)24-29(36-12-22(40-24)41(4)5)44(21)14-23(45)39-20-8-7-18(11-19(20)32)31(33,34)35/h7-8,11-12,15-16,46H,6,9-10,13-14H2,1-5H3,(H,39,45)/t16-/m1/s1
InChIKeyXMYFOCUHHKLFAS-MRXNPFEDSA-N
XLogP3.89
TPSA149.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.11
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[(2R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-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-[(2R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-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-[(2R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide (CID 172629326) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[(2R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-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-[(2R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-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-[(2R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)C[C@H]2C)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-[(2R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide?
The InChIKey is XMYFOCUHHKLFAS-MRXNPFEDSA-N. The full InChI is InChI=1S/C31H33ClF3N9O4/c1-6-21-26(43-10-9-42(13-16(43)2)30(48)25-27(46)17(3)37-15-38-25)28(47)24-29(36-12-22(40-24)41(4)5)44(21)14-23(45)39-20-8-7-18(11-19(20)32)31(33,34)35/h7-8,11-12,15-16,46H,6,9-10,13-14H2,1-5H3,(H,39,45)/t16-/m1/s1.
What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[(2R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide?
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[(2R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide has a molecular weight of 688.11 g/mol, XLogP of 3.89, 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-[(2R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide is sourced from PubChem (CID 172629326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).