(1S)-1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol

C25H27F2N7O2 — CID 170794218

IUPAC(1S)-1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol
SMILESCC(C)(O)[C@@H](O)c1cc2nc(-c3cn[nH]c3)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc2cn1
InChIInChI=1S/C25H27F2N7O2/c1-25(2,36)23(35)20-10-19-21(13-28-20)32-24(22(31-19)16-11-29-30-12-16)34-7-5-33(6-8-34)14-15-3-4-17(26)9-18(15)27/h3-4,9-13,23,35-36H,5-8,14H2,1-2H3,(H,29,30)/t23-/m0/s1
InChIKeyZUNSESFEDLQPEX-QHCPKHFHSA-N
MW495.53 g/mol
LogP2.82
Rot. Bonds6

About (1S)-1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol

(1S)-1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol (PubChem CID 170794218) has the molecular formula C25H27F2N7O2 and a molecular weight of 495.53 g/mol. Its IUPAC name is (1S)-1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol
PubChem CID170794218
Molecular FormulaC25H27F2N7O2
Molecular Weight495.53 g/mol
Exact Mass495.22
IUPAC Name(1S)-1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol
SMILESCC(C)(O)[C@@H](O)c1cc2nc(-c3cn[nH]c3)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc2cn1
InChIInChI=1S/C25H27F2N7O2/c1-25(2,36)23(35)20-10-19-21(13-28-20)32-24(22(31-19)16-11-29-30-12-16)34-7-5-33(6-8-34)14-15-3-4-17(26)9-18(15)27/h3-4,9-13,23,35-36H,5-8,14H2,1-2H3,(H,29,30)/t23-/m0/s1
InChIKeyZUNSESFEDLQPEX-QHCPKHFHSA-N
XLogP2.82
TPSA114.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S)-1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol?
The IUPAC name of (1S)-1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol (CID 170794218) is (1S)-1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol.
What is the SMILES notation for (1S)-1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol?
The canonical SMILES for (1S)-1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol is CC(C)(O)[C@@H](O)c1cc2nc(-c3cn[nH]c3)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc2cn1.
What is the InChIKey of (1S)-1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol?
The InChIKey is ZUNSESFEDLQPEX-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27F2N7O2/c1-25(2,36)23(35)20-10-19-21(13-28-20)32-24(22(31-19)16-11-29-30-12-16)34-7-5-33(6-8-34)14-15-3-4-17(26)9-18(15)27/h3-4,9-13,23,35-36H,5-8,14H2,1-2H3,(H,29,30)/t23-/m0/s1.
What are the key properties of (1S)-1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol?
(1S)-1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol has a molecular weight of 495.53 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol is sourced from PubChem (CID 170794218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).