[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone

C34H33ClF3N5O2 — CID 67091858

IUPAC[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cccc(-c4cnc5c(c4)N(Cc4cc(Cl)ccc4C(F)(F)F)CCN5)c3)CC2)cc1
InChIInChI=1S/C34H33ClF3N5O2/c1-45-29-8-5-23(6-9-29)21-41-13-15-42(16-14-41)33(44)25-4-2-3-24(17-25)26-19-31-32(40-20-26)39-11-12-43(31)22-27-18-28(35)7-10-30(27)34(36,37)38/h2-10,17-20H,11-16,21-22H2,1H3,(H,39,40)
InChIKeyQEXUCCRODRQUEG-UHFFFAOYSA-N
MW636.12 g/mol
LogP6.82
Rot. Bonds7

About [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone

[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 67091858) has the molecular formula C34H33ClF3N5O2 and a molecular weight of 636.12 g/mol. Its IUPAC name is [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID67091858
Molecular FormulaC34H33ClF3N5O2
Molecular Weight636.12 g/mol
Exact Mass635.23
IUPAC Name[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cccc(-c4cnc5c(c4)N(Cc4cc(Cl)ccc4C(F)(F)F)CCN5)c3)CC2)cc1
InChIInChI=1S/C34H33ClF3N5O2/c1-45-29-8-5-23(6-9-29)21-41-13-15-42(16-14-41)33(44)25-4-2-3-24(17-25)26-19-31-32(40-20-26)39-11-12-43(31)22-27-18-28(35)7-10-30(27)34(36,37)38/h2-10,17-20H,11-16,21-22H2,1H3,(H,39,40)
InChIKeyQEXUCCRODRQUEG-UHFFFAOYSA-N
XLogP6.82
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.12
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone (CID 67091858) is [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone is COc1ccc(CN2CCN(C(=O)c3cccc(-c4cnc5c(c4)N(Cc4cc(Cl)ccc4C(F)(F)F)CCN5)c3)CC2)cc1.
What is the InChIKey of [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is QEXUCCRODRQUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClF3N5O2/c1-45-29-8-5-23(6-9-29)21-41-13-15-42(16-14-41)33(44)25-4-2-3-24(17-25)26-19-31-32(40-20-26)39-11-12-43(31)22-27-18-28(35)7-10-30(27)34(36,37)38/h2-10,17-20H,11-16,21-22H2,1H3,(H,39,40).
What are the key properties of [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone?
[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 636.12 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 67091858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).