(2S,6R)-2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]morpholine

C26H23F6N7O — CID 166121777

IUPAC(2S,6R)-2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]morpholine
SMILESCc1nc2nc(N3C[C@@H](c4cnn(C(F)F)c4)O[C@@H](C4CC4)C3)nc(-c3ccc(C(F)(F)F)cc3F)c2nc1C
InChIInChI=1S/C26H23F6N7O/c1-12-13(2)35-23-22(34-12)21(17-6-5-16(7-18(17)27)26(30,31)32)36-25(37-23)38-10-19(14-3-4-14)40-20(11-38)15-8-33-39(9-15)24(28)29/h5-9,14,19-20,24H,3-4,10-11H2,1-2H3/t19-,20+/m1/s1
InChIKeyPUVSQHZIOXTQDQ-UXHICEINSA-N
MW563.51 g/mol
LogP5.81
Rot. Bonds5

About (2S,6R)-2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]morpholine

(2S,6R)-2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]morpholine (PubChem CID 166121777) has the molecular formula C26H23F6N7O and a molecular weight of 563.51 g/mol. Its IUPAC name is (2S,6R)-2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]morpholine.

Molecular Properties

Compound Name(2S,6R)-2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]morpholine
PubChem CID166121777
Molecular FormulaC26H23F6N7O
Molecular Weight563.51 g/mol
Exact Mass563.19
IUPAC Name(2S,6R)-2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]morpholine
SMILESCc1nc2nc(N3C[C@@H](c4cnn(C(F)F)c4)O[C@@H](C4CC4)C3)nc(-c3ccc(C(F)(F)F)cc3F)c2nc1C
InChIInChI=1S/C26H23F6N7O/c1-12-13(2)35-23-22(34-12)21(17-6-5-16(7-18(17)27)26(30,31)32)36-25(37-23)38-10-19(14-3-4-14)40-20(11-38)15-8-33-39(9-15)24(28)29/h5-9,14,19-20,24H,3-4,10-11H2,1-2H3/t19-,20+/m1/s1
InChIKeyPUVSQHZIOXTQDQ-UXHICEINSA-N
XLogP5.81
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.51
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2S,6R)-2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]morpholine?
The IUPAC name of (2S,6R)-2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]morpholine (CID 166121777) is (2S,6R)-2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]morpholine.
What is the SMILES notation for (2S,6R)-2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]morpholine?
The canonical SMILES for (2S,6R)-2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]morpholine is Cc1nc2nc(N3C[C@@H](c4cnn(C(F)F)c4)O[C@@H](C4CC4)C3)nc(-c3ccc(C(F)(F)F)cc3F)c2nc1C.
What is the InChIKey of (2S,6R)-2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]morpholine?
The InChIKey is PUVSQHZIOXTQDQ-UXHICEINSA-N. The full InChI is InChI=1S/C26H23F6N7O/c1-12-13(2)35-23-22(34-12)21(17-6-5-16(7-18(17)27)26(30,31)32)36-25(37-23)38-10-19(14-3-4-14)40-20(11-38)15-8-33-39(9-15)24(28)29/h5-9,14,19-20,24H,3-4,10-11H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of (2S,6R)-2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]morpholine?
(2S,6R)-2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]morpholine has a molecular weight of 563.51 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]morpholine is sourced from PubChem (CID 166121777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).