N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-[cyclopropyl(methyl)amino]-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide

C32H33ClF3N9O4 — CID 172629367

IUPACN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-[cyclopropyl(methyl)amino]-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2nc(N(C)C3CC3)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C32H33ClF3N9O4/c1-4-22-27(43-9-11-44(12-10-43)31(49)26-28(47)17(2)38-16-39-26)29(48)25-30(37-14-23(41-25)42(3)19-6-7-19)45(22)15-24(46)40-21-8-5-18(13-20(21)33)32(34,35)36/h5,8,13-14,16,19,47H,4,6-7,9-12,15H2,1-3H3,(H,40,46)
InChIKeyDNLSMBNIELGHJF-UHFFFAOYSA-N
MW700.12 g/mol
LogP4.03
Rot. Bonds8

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

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-[cyclopropyl(methyl)amino]-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide (PubChem CID 172629367) 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-[cyclopropyl(methyl)amino]-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-[cyclopropyl(methyl)amino]-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
PubChem CID172629367
Molecular FormulaC32H33ClF3N9O4
Molecular Weight700.12 g/mol
Exact Mass699.23
IUPAC NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-[cyclopropyl(methyl)amino]-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2nc(N(C)C3CC3)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C32H33ClF3N9O4/c1-4-22-27(43-9-11-44(12-10-43)31(49)26-28(47)17(2)38-16-39-26)29(48)25-30(37-14-23(41-25)42(3)19-6-7-19)45(22)15-24(46)40-21-8-5-18(13-20(21)33)32(34,35)36/h5,8,13-14,16,19,47H,4,6-7,9-12,15H2,1-3H3,(H,40,46)
InChIKeyDNLSMBNIELGHJF-UHFFFAOYSA-N
XLogP4.03
TPSA149.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
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-[cyclopropyl(methyl)amino]-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-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-[cyclopropyl(methyl)amino]-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide?
The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-[cyclopropyl(methyl)amino]-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide (CID 172629367) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-[cyclopropyl(methyl)amino]-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-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-[cyclopropyl(methyl)amino]-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide?
The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-[cyclopropyl(methyl)amino]-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2nc(N(C)C3CC3)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-[cyclopropyl(methyl)amino]-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide?
The InChIKey is DNLSMBNIELGHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClF3N9O4/c1-4-22-27(43-9-11-44(12-10-43)31(49)26-28(47)17(2)38-16-39-26)29(48)25-30(37-14-23(41-25)42(3)19-6-7-19)45(22)15-24(46)40-21-8-5-18(13-20(21)33)32(34,35)36/h5,8,13-14,16,19,47H,4,6-7,9-12,15H2,1-3H3,(H,40,46).
What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-[cyclopropyl(methyl)amino]-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide?
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-[cyclopropyl(methyl)amino]-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide has a molecular weight of 700.12 g/mol, XLogP of 4.03, 8 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-[cyclopropyl(methyl)amino]-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide is sourced from PubChem (CID 172629367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).