4-amino-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

C25H21F3N6O2 — CID 163383367

IUPAC4-amino-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
SMILESC[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c3c(c2c1)COC3
InChIInChI=1S/C25H21F3N6O2/c1-14(23-30-7-2-8-31-23)34(11-17-5-4-16(10-32-17)25(26,27)28)24(35)15-3-6-21-18(9-15)19-12-36-13-20(19)22(29)33-21/h2-10,14H,11-13H2,1H3,(H2,29,33)/t14-/m1/s1
InChIKeyMLLXTEZWYIBRKR-CQSZACIVSA-N
MW494.48 g/mol
LogP4.45
Rot. Bonds5

About 4-amino-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

4-amino-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (PubChem CID 163383367) has the molecular formula C25H21F3N6O2 and a molecular weight of 494.48 g/mol. Its IUPAC name is 4-amino-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
PubChem CID163383367
Molecular FormulaC25H21F3N6O2
Molecular Weight494.48 g/mol
Exact Mass494.17
IUPAC Name4-amino-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
SMILESC[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c3c(c2c1)COC3
InChIInChI=1S/C25H21F3N6O2/c1-14(23-30-7-2-8-31-23)34(11-17-5-4-16(10-32-17)25(26,27)28)24(35)15-3-6-21-18(9-15)19-12-36-13-20(19)22(29)33-21/h2-10,14H,11-13H2,1H3,(H2,29,33)/t14-/m1/s1
InChIKeyMLLXTEZWYIBRKR-CQSZACIVSA-N
XLogP4.45
TPSA107.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
The IUPAC name of 4-amino-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (CID 163383367) is 4-amino-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide is C[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c3c(c2c1)COC3.
What is the InChIKey of 4-amino-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
The InChIKey is MLLXTEZWYIBRKR-CQSZACIVSA-N. The full InChI is InChI=1S/C25H21F3N6O2/c1-14(23-30-7-2-8-31-23)34(11-17-5-4-16(10-32-17)25(26,27)28)24(35)15-3-6-21-18(9-15)19-12-36-13-20(19)22(29)33-21/h2-10,14H,11-13H2,1H3,(H2,29,33)/t14-/m1/s1.
What are the key properties of 4-amino-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
4-amino-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide has a molecular weight of 494.48 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide is sourced from PubChem (CID 163383367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).