7-bromo-1-[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]isoquinoline

C21H19BrF2N6 — CID 142341200

IUPAC7-bromo-1-[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]isoquinoline
SMILESC[C@H]1CCN(c2nccc3ccc(Br)cc23)C[C@@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C21H19BrF2N6/c1-12-5-7-29(20-15-8-14(22)3-2-13(15)4-6-25-20)10-16(12)18-9-17(19(23)24)28-21-26-11-27-30(18)21/h2-4,6,8-9,11-12,16,19H,5,7,10H2,1H3/t12-,16-/m0/s1
InChIKeyDZFOXGHOBMZURD-LRDDRELGSA-N
MW473.33 g/mol
LogP5.00
Rot. Bonds3

About 7-bromo-1-[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]isoquinoline

7-bromo-1-[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]isoquinoline (PubChem CID 142341200) has the molecular formula C21H19BrF2N6 and a molecular weight of 473.33 g/mol. Its IUPAC name is 7-bromo-1-[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]isoquinoline.

Molecular Properties

Compound Name7-bromo-1-[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]isoquinoline
PubChem CID142341200
Molecular FormulaC21H19BrF2N6
Molecular Weight473.33 g/mol
Exact Mass472.08
IUPAC Name7-bromo-1-[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]isoquinoline
SMILESC[C@H]1CCN(c2nccc3ccc(Br)cc23)C[C@@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C21H19BrF2N6/c1-12-5-7-29(20-15-8-14(22)3-2-13(15)4-6-25-20)10-16(12)18-9-17(19(23)24)28-21-26-11-27-30(18)21/h2-4,6,8-9,11-12,16,19H,5,7,10H2,1H3/t12-,16-/m0/s1
InChIKeyDZFOXGHOBMZURD-LRDDRELGSA-N
XLogP5.00
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.33
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-bromo-1-[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]isoquinoline?
The IUPAC name of 7-bromo-1-[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]isoquinoline (CID 142341200) is 7-bromo-1-[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]isoquinoline.
What is the SMILES notation for 7-bromo-1-[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]isoquinoline?
The canonical SMILES for 7-bromo-1-[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]isoquinoline is C[C@H]1CCN(c2nccc3ccc(Br)cc23)C[C@@H]1c1cc(C(F)F)nc2ncnn12.
What is the InChIKey of 7-bromo-1-[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]isoquinoline?
The InChIKey is DZFOXGHOBMZURD-LRDDRELGSA-N. The full InChI is InChI=1S/C21H19BrF2N6/c1-12-5-7-29(20-15-8-14(22)3-2-13(15)4-6-25-20)10-16(12)18-9-17(19(23)24)28-21-26-11-27-30(18)21/h2-4,6,8-9,11-12,16,19H,5,7,10H2,1H3/t12-,16-/m0/s1.
What are the key properties of 7-bromo-1-[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]isoquinoline?
7-bromo-1-[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]isoquinoline has a molecular weight of 473.33 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]isoquinoline is sourced from PubChem (CID 142341200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).