(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

C27H28F4N6O3 — CID 170794253

IUPAC(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
SMILESCC(C)(O)[C@@](C)(O)c1cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(-c3cnn(C(F)F)c3)nc2cn1
InChIInChI=1S/C27H28F4N6O3/c1-26(2,38)27(3,39)22-11-19-20(13-32-22)34-23(15-12-33-37(14-15)25(30)31)24(35-19)36-8-6-17(7-9-36)40-21-5-4-16(28)10-18(21)29/h4-5,10-14,17,25,38-39H,6-9H2,1-3H3/t27-/m0/s1
InChIKeyMDZVQYOAORVBDN-MHZLTWQESA-N
MW560.55 g/mol
LogP4.59
Rot. Bonds7

About (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

(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 (PubChem CID 170794253) has the molecular formula C27H28F4N6O3 and a molecular weight of 560.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170794253
Molecular FormulaC27H28F4N6O3
Molecular Weight560.55 g/mol
Exact Mass560.22
IUPAC Name(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
SMILESCC(C)(O)[C@@](C)(O)c1cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(-c3cnn(C(F)F)c3)nc2cn1
InChIInChI=1S/C27H28F4N6O3/c1-26(2,38)27(3,39)22-11-19-20(13-32-22)34-23(15-12-33-37(14-15)25(30)31)24(35-19)36-8-6-17(7-9-36)40-21-5-4-16(28)10-18(21)29/h4-5,10-14,17,25,38-39H,6-9H2,1-3H3/t27-/m0/s1
InChIKeyMDZVQYOAORVBDN-MHZLTWQESA-N
XLogP4.59
TPSA109.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.55
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(O)[C@@](C)(O)c1cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(-c3cnn(C(F)F)c3)nc2cn1.
What is the InChIKey of (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?
The InChIKey is MDZVQYOAORVBDN-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28F4N6O3/c1-26(2,38)27(3,39)22-11-19-20(13-32-22)34-23(15-12-33-37(14-15)25(30)31)24(35-19)36-8-6-17(7-9-36)40-21-5-4-16(28)10-18(21)29/h4-5,10-14,17,25,38-39H,6-9H2,1-3H3/t27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 560.55 g/mol, XLogP of 4.59, 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-(difluoromethyl)pyrazol-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 170794253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).