2,7-bis[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine

C26H21F6N9 — CID 170794254

IUPAC2,7-bis[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine
SMILESFc1ccc(F)c(CN2CCN(c3nc4cnc(-c5cnn(C(F)F)c5)cc4nc3-c3cnn(C(F)F)c3)CC2)c1
InChIInChI=1S/C26H21F6N9/c27-18-1-2-19(28)15(7-18)12-38-3-5-39(6-4-38)24-23(17-10-35-41(14-17)26(31)32)36-21-8-20(33-11-22(21)37-24)16-9-34-40(13-16)25(29)30/h1-2,7-11,13-14,25-26H,3-6,12H2
InChIKeyJMUHEUHDSGMGPY-UHFFFAOYSA-N
MW573.51 g/mol
LogP5.14
Rot. Bonds7

About 2,7-bis[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine

2,7-bis[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine (PubChem CID 170794254) has the molecular formula C26H21F6N9 and a molecular weight of 573.51 g/mol. Its IUPAC name is 2,7-bis[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine.

Molecular Properties

Compound Name2,7-bis[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine
PubChem CID170794254
Molecular FormulaC26H21F6N9
Molecular Weight573.51 g/mol
Exact Mass573.18
IUPAC Name2,7-bis[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine
SMILESFc1ccc(F)c(CN2CCN(c3nc4cnc(-c5cnn(C(F)F)c5)cc4nc3-c3cnn(C(F)F)c3)CC2)c1
InChIInChI=1S/C26H21F6N9/c27-18-1-2-19(28)15(7-18)12-38-3-5-39(6-4-38)24-23(17-10-35-41(14-17)26(31)32)36-21-8-20(33-11-22(21)37-24)16-9-34-40(13-16)25(29)30/h1-2,7-11,13-14,25-26H,3-6,12H2
InChIKeyJMUHEUHDSGMGPY-UHFFFAOYSA-N
XLogP5.14
TPSA80.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.51
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine?
The IUPAC name of 2,7-bis[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine (CID 170794254) is 2,7-bis[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine.
What is the SMILES notation for 2,7-bis[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine?
The canonical SMILES for 2,7-bis[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine is Fc1ccc(F)c(CN2CCN(c3nc4cnc(-c5cnn(C(F)F)c5)cc4nc3-c3cnn(C(F)F)c3)CC2)c1.
What is the InChIKey of 2,7-bis[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine?
The InChIKey is JMUHEUHDSGMGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N9/c27-18-1-2-19(28)15(7-18)12-38-3-5-39(6-4-38)24-23(17-10-35-41(14-17)26(31)32)36-21-8-20(33-11-22(21)37-24)16-9-34-40(13-16)25(29)30/h1-2,7-11,13-14,25-26H,3-6,12H2.
What are the key properties of 2,7-bis[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine?
2,7-bis[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine has a molecular weight of 573.51 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine is sourced from PubChem (CID 170794254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).