[4-[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 58327787

IUPAC[4-[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)c3ccc(-c4cnc5c(c4)N(Cc4cc(Cl)ccc4C(F)(F)F)CCN5)cc3)CC2)cc1
InChIInChI=1S/C34H33ClF3N5O2/c1-45-29-9-2-23(3-10-29)21-41-14-16-42(17-15-41)33(44)25-6-4-24(5-7-25)26-19-31-32(40-20-26)39-12-13-43(31)22-27-18-28(35)8-11-30(27)34(36,37)38/h2-11,18-20H,12-17,21-22H2,1H3,(H,39,40)
InChIKeyJIHODKJAUNJAQV-UHFFFAOYSA-N
MW636.12 g/mol
LogP6.82
Rot. Bonds7

About [4-[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

[4-[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 58327787) has the molecular formula C34H33ClF3N5O2 and a molecular weight of 636.12 g/mol. Its IUPAC name is [4-[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[4-[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 CID58327787
Molecular FormulaC34H33ClF3N5O2
Molecular Weight636.12 g/mol
Exact Mass635.23
IUPAC Name[4-[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)c3ccc(-c4cnc5c(c4)N(Cc4cc(Cl)ccc4C(F)(F)F)CCN5)cc3)CC2)cc1
InChIInChI=1S/C34H33ClF3N5O2/c1-45-29-9-2-23(3-10-29)21-41-14-16-42(17-15-41)33(44)25-6-4-24(5-7-25)26-19-31-32(40-20-26)39-12-13-43(31)22-27-18-28(35)8-11-30(27)34(36,37)38/h2-11,18-20H,12-17,21-22H2,1H3,(H,39,40)
InChIKeyJIHODKJAUNJAQV-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 [4-[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 [4-[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 [4-[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 58327787) is [4-[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 [4-[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 [4-[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)c3ccc(-c4cnc5c(c4)N(Cc4cc(Cl)ccc4C(F)(F)F)CCN5)cc3)CC2)cc1.
What is the InChIKey of [4-[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 JIHODKJAUNJAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClF3N5O2/c1-45-29-9-2-23(3-10-29)21-41-14-16-42(17-15-41)33(44)25-6-4-24(5-7-25)26-19-31-32(40-20-26)39-12-13-43(31)22-27-18-28(35)8-11-30(27)34(36,37)38/h2-11,18-20H,12-17,21-22H2,1H3,(H,39,40).
What are the key properties of [4-[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?
[4-[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 [4-[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 58327787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).