4-methoxy-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)

C21H27F6N7O5 — CID 154889633

IUPAC4-methoxy-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(N2CCC(n3cc(CN4CCCC4)nn3)CC2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N7O.2C2HF3O2/c1-25-17-10-16(18-13-19-17)23-8-4-15(5-9-23)24-12-14(20-21-24)11-22-6-2-3-7-22;2*3-2(4,5)1(6)7/h10,12-13,15H,2-9,11H2,1H3;2*(H,6,7)
InChIKeyBCEBAFLRKLAWJF-UHFFFAOYSA-N
MW571.48 g/mol
LogP2.78
Rot. Bonds5

About 4-methoxy-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)

4-methoxy-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154889633) has the molecular formula C21H27F6N7O5 and a molecular weight of 571.48 g/mol. Its IUPAC name is 4-methoxy-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-methoxy-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154889633
Molecular FormulaC21H27F6N7O5
Molecular Weight571.48 g/mol
Exact Mass571.20
IUPAC Name4-methoxy-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(N2CCC(n3cc(CN4CCCC4)nn3)CC2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N7O.2C2HF3O2/c1-25-17-10-16(18-13-19-17)23-8-4-15(5-9-23)24-12-14(20-21-24)11-22-6-2-3-7-22;2*3-2(4,5)1(6)7/h10,12-13,15H,2-9,11H2,1H3;2*(H,6,7)
InChIKeyBCEBAFLRKLAWJF-UHFFFAOYSA-N
XLogP2.78
TPSA146.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.48
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-methoxy-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) (CID 154889633) is 4-methoxy-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-methoxy-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-methoxy-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) is COc1cc(N2CCC(n3cc(CN4CCCC4)nn3)CC2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methoxy-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BCEBAFLRKLAWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O.2C2HF3O2/c1-25-17-10-16(18-13-19-17)23-8-4-15(5-9-23)24-12-14(20-21-24)11-22-6-2-3-7-22;2*3-2(4,5)1(6)7/h10,12-13,15H,2-9,11H2,1H3;2*(H,6,7).
What are the key properties of 4-methoxy-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
4-methoxy-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.48 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154889633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).