4-(4-chloro-2-fluorophenyl)-2-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-6,7-dimethylpteridine

C23H21ClF3N7 — CID 157044492

IUPAC4-(4-chloro-2-fluorophenyl)-2-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-6,7-dimethylpteridine
SMILESCc1nc2nc(N3CCC(F)(F)[C@H](c4cnn(C)c4)C3)nc(-c3ccc(Cl)cc3F)c2nc1C
InChIInChI=1S/C23H21ClF3N7/c1-12-13(2)30-21-20(29-12)19(16-5-4-15(24)8-18(16)25)31-22(32-21)34-7-6-23(26,27)17(11-34)14-9-28-33(3)10-14/h4-5,8-10,17H,6-7,11H2,1-3H3/t17-/m0/s1
InChIKeyAHLNBERAINLMRO-KRWDZBQOSA-N
MW487.92 g/mol
LogP4.86
Rot. Bonds3

About 4-(4-chloro-2-fluorophenyl)-2-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-6,7-dimethylpteridine

4-(4-chloro-2-fluorophenyl)-2-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-6,7-dimethylpteridine (PubChem CID 157044492) has the molecular formula C23H21ClF3N7 and a molecular weight of 487.92 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-2-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-6,7-dimethylpteridine.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-2-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-6,7-dimethylpteridine
PubChem CID157044492
Molecular FormulaC23H21ClF3N7
Molecular Weight487.92 g/mol
Exact Mass487.15
IUPAC Name4-(4-chloro-2-fluorophenyl)-2-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-6,7-dimethylpteridine
SMILESCc1nc2nc(N3CCC(F)(F)[C@H](c4cnn(C)c4)C3)nc(-c3ccc(Cl)cc3F)c2nc1C
InChIInChI=1S/C23H21ClF3N7/c1-12-13(2)30-21-20(29-12)19(16-5-4-15(24)8-18(16)25)31-22(32-21)34-7-6-23(26,27)17(11-34)14-9-28-33(3)10-14/h4-5,8-10,17H,6-7,11H2,1-3H3/t17-/m0/s1
InChIKeyAHLNBERAINLMRO-KRWDZBQOSA-N
XLogP4.86
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-2-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-6,7-dimethylpteridine?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-2-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-6,7-dimethylpteridine (CID 157044492) is 4-(4-chloro-2-fluorophenyl)-2-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-6,7-dimethylpteridine.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-2-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-6,7-dimethylpteridine?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-2-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-6,7-dimethylpteridine is Cc1nc2nc(N3CCC(F)(F)[C@H](c4cnn(C)c4)C3)nc(-c3ccc(Cl)cc3F)c2nc1C.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-2-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-6,7-dimethylpteridine?
The InChIKey is AHLNBERAINLMRO-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21ClF3N7/c1-12-13(2)30-21-20(29-12)19(16-5-4-15(24)8-18(16)25)31-22(32-21)34-7-6-23(26,27)17(11-34)14-9-28-33(3)10-14/h4-5,8-10,17H,6-7,11H2,1-3H3/t17-/m0/s1.
What are the key properties of 4-(4-chloro-2-fluorophenyl)-2-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-6,7-dimethylpteridine?
4-(4-chloro-2-fluorophenyl)-2-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-6,7-dimethylpteridine has a molecular weight of 487.92 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenyl)-2-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-6,7-dimethylpteridine is sourced from PubChem (CID 157044492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).