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

C34H37ClF3N9O5 — CID 172629295

IUPACN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-[(3-methoxycyclobutyl)-methylamino]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2nc(N(C)C3CC(OC)C3)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C34H37ClF3N9O5/c1-5-24-29(45-8-10-46(11-9-45)33(51)28-30(49)18(2)40-17-41-28)31(50)27-32(39-15-25(43-27)44(3)20-13-21(14-20)52-4)47(24)16-26(48)42-23-7-6-19(12-22(23)35)34(36,37)38/h6-7,12,15,17,20-21,49H,5,8-11,13-14,16H2,1-4H3,(H,42,48)
InChIKeyFUXSAVLBQXSHQF-UHFFFAOYSA-N
MW744.17 g/mol
LogP4.04
Rot. Bonds9

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

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-[(3-methoxycyclobutyl)-methylamino]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide (PubChem CID 172629295) has the molecular formula C34H37ClF3N9O5 and a molecular weight of 744.17 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-[(3-methoxycyclobutyl)-methylamino]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-[(3-methoxycyclobutyl)-methylamino]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
PubChem CID172629295
Molecular FormulaC34H37ClF3N9O5
Molecular Weight744.17 g/mol
Exact Mass743.26
IUPAC NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-[(3-methoxycyclobutyl)-methylamino]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2nc(N(C)C3CC(OC)C3)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C34H37ClF3N9O5/c1-5-24-29(45-8-10-46(11-9-45)33(51)28-30(49)18(2)40-17-41-28)31(50)27-32(39-15-25(43-27)44(3)20-13-21(14-20)52-4)47(24)16-26(48)42-23-7-6-19(12-22(23)35)34(36,37)38/h6-7,12,15,17,20-21,49H,5,8-11,13-14,16H2,1-4H3,(H,42,48)
InChIKeyFUXSAVLBQXSHQF-UHFFFAOYSA-N
XLogP4.04
TPSA158.91 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.17
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-[(3-methoxycyclobutyl)-methylamino]-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-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-[(3-methoxycyclobutyl)-methylamino]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide?
The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-[(3-methoxycyclobutyl)-methylamino]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide (CID 172629295) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-[(3-methoxycyclobutyl)-methylamino]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide.
What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-[(3-methoxycyclobutyl)-methylamino]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide?
The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-[(3-methoxycyclobutyl)-methylamino]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2nc(N(C)C3CC(OC)C3)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-[(3-methoxycyclobutyl)-methylamino]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide?
The InChIKey is FUXSAVLBQXSHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClF3N9O5/c1-5-24-29(45-8-10-46(11-9-45)33(51)28-30(49)18(2)40-17-41-28)31(50)27-32(39-15-25(43-27)44(3)20-13-21(14-20)52-4)47(24)16-26(48)42-23-7-6-19(12-22(23)35)34(36,37)38/h6-7,12,15,17,20-21,49H,5,8-11,13-14,16H2,1-4H3,(H,42,48).
What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-[(3-methoxycyclobutyl)-methylamino]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide?
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-[(3-methoxycyclobutyl)-methylamino]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide has a molecular weight of 744.17 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-[(3-methoxycyclobutyl)-methylamino]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide is sourced from PubChem (CID 172629295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).