(2S)-2-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol

C29H32F2N6O3 — CID 174262643

IUPAC(2S)-2-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol
SMILESCC(C)(O)[C@@](C)(O)c1cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(-c3cnn(C4CC4)c3)nc2cn1
InChIInChI=1S/C29H32F2N6O3/c1-28(2,38)29(3,39)25-13-22-23(15-32-25)34-26(17-14-33-37(16-17)19-5-6-19)27(35-22)36-10-8-20(9-11-36)40-24-7-4-18(30)12-21(24)31/h4,7,12-16,19-20,38-39H,5-6,8-11H2,1-3H3/t29-/m0/s1
InChIKeyYCAYWMGNZBPXAG-LJAQVGFWSA-N
MW550.61 g/mol
LogP4.53
Rot. Bonds7

About (2S)-2-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol

(2S)-2-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol (PubChem CID 174262643) has the molecular formula C29H32F2N6O3 and a molecular weight of 550.61 g/mol. Its IUPAC name is (2S)-2-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol.

Molecular Properties

Compound Name(2S)-2-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol
PubChem CID174262643
Molecular FormulaC29H32F2N6O3
Molecular Weight550.61 g/mol
Exact Mass550.25
IUPAC Name(2S)-2-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol
SMILESCC(C)(O)[C@@](C)(O)c1cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(-c3cnn(C4CC4)c3)nc2cn1
InChIInChI=1S/C29H32F2N6O3/c1-28(2,38)29(3,39)25-13-22-23(15-32-25)34-26(17-14-33-37(16-17)19-5-6-19)27(35-22)36-10-8-20(9-11-36)40-24-7-4-18(30)12-21(24)31/h4,7,12-16,19-20,38-39H,5-6,8-11H2,1-3H3/t29-/m0/s1
InChIKeyYCAYWMGNZBPXAG-LJAQVGFWSA-N
XLogP4.53
TPSA109.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[3-[1-(difluoromethyl)pyrazol-4-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol
CID 170794253
2-[2-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol
CID 170793956
2-[3-[1-(difluoromethyl)pyrazol-4-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutan-2-ol
CID 170794335
(2S)-2-[2-(1-cyclopropylpyrazol-4-yl)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol
CID 170793933
1-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-hydroxy-2-methylpropan-1-one
CID 174262276
3-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylbutan-2-ol
CID 170793721
1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-[1-(oxetan-3-yl)pyrazol-4-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
CID 174256248
3-chloro-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methylpyrido[3,4-b]pyrazine
CID 118310232
(2R)-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol
CID 174263050
2-(cyclopropylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N,N-dimethylpyrido[3,4-b]pyrazine-7-carboxamide
CID 90038977
1-[2-amino-3-[4-(2,5-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol
CID 177191061
2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-fluoropyrido[3,4-b]pyrazine
CID 90038113

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol?
The IUPAC name of (2S)-2-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol (CID 174262643) is (2S)-2-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol.
What is the SMILES notation for (2S)-2-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol?
The canonical SMILES for (2S)-2-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol is CC(C)(O)[C@@](C)(O)c1cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(-c3cnn(C4CC4)c3)nc2cn1.
What is the InChIKey of (2S)-2-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol?
The InChIKey is YCAYWMGNZBPXAG-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H32F2N6O3/c1-28(2,38)29(3,39)25-13-22-23(15-32-25)34-26(17-14-33-37(16-17)19-5-6-19)27(35-22)36-10-8-20(9-11-36)40-24-7-4-18(30)12-21(24)31/h4,7,12-16,19-20,38-39H,5-6,8-11H2,1-3H3/t29-/m0/s1.
What are the key properties of (2S)-2-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol?
(2S)-2-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol has a molecular weight of 550.61 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol is sourced from PubChem (CID 174262643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).