(6-methyl-3-phenylmethoxy-2-pyridinyl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone

C27H27F3N4O2 — CID 71602414

IUPAC(6-methyl-3-phenylmethoxy-2-pyridinyl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
SMILESCc1ccc(OCc2ccccc2)c(C(=O)N2CC3(CC3)C[C@H]2CNc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C27H27F3N4O2/c1-18-7-9-22(36-16-19-5-3-2-4-6-19)24(33-18)25(35)34-17-26(11-12-26)13-21(34)15-32-23-10-8-20(14-31-23)27(28,29)30/h2-10,14,21H,11-13,15-17H2,1H3,(H,31,32)/t21-/m0/s1
InChIKeyZBHICFPVARYGHL-NRFANRHFSA-N
MW496.53 g/mol
LogP5.49
Rot. Bonds7

About (6-methyl-3-phenylmethoxy-2-pyridinyl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone

(6-methyl-3-phenylmethoxy-2-pyridinyl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone (PubChem CID 71602414) has the molecular formula C27H27F3N4O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is (6-methyl-3-phenylmethoxy-2-pyridinyl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone.

Molecular Properties

Compound Name(6-methyl-3-phenylmethoxy-2-pyridinyl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
PubChem CID71602414
Molecular FormulaC27H27F3N4O2
Molecular Weight496.53 g/mol
Exact Mass496.21
IUPAC Name(6-methyl-3-phenylmethoxy-2-pyridinyl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
SMILESCc1ccc(OCc2ccccc2)c(C(=O)N2CC3(CC3)C[C@H]2CNc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C27H27F3N4O2/c1-18-7-9-22(36-16-19-5-3-2-4-6-19)24(33-18)25(35)34-17-26(11-12-26)13-21(34)15-32-23-10-8-20(14-31-23)27(28,29)30/h2-10,14,21H,11-13,15-17H2,1H3,(H,31,32)/t21-/m0/s1
InChIKeyZBHICFPVARYGHL-NRFANRHFSA-N
XLogP5.49
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6-methyl-3-phenylmethoxy-2-pyridinyl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-3-phenylmethoxy-2-pyridinyl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
The IUPAC name of (6-methyl-3-phenylmethoxy-2-pyridinyl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone (CID 71602414) is (6-methyl-3-phenylmethoxy-2-pyridinyl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone.
What is the SMILES notation for (6-methyl-3-phenylmethoxy-2-pyridinyl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
The canonical SMILES for (6-methyl-3-phenylmethoxy-2-pyridinyl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone is Cc1ccc(OCc2ccccc2)c(C(=O)N2CC3(CC3)C[C@H]2CNc2ccc(C(F)(F)F)cn2)n1.
What is the InChIKey of (6-methyl-3-phenylmethoxy-2-pyridinyl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
The InChIKey is ZBHICFPVARYGHL-NRFANRHFSA-N. The full InChI is InChI=1S/C27H27F3N4O2/c1-18-7-9-22(36-16-19-5-3-2-4-6-19)24(33-18)25(35)34-17-26(11-12-26)13-21(34)15-32-23-10-8-20(14-31-23)27(28,29)30/h2-10,14,21H,11-13,15-17H2,1H3,(H,31,32)/t21-/m0/s1.
What are the key properties of (6-methyl-3-phenylmethoxy-2-pyridinyl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
(6-methyl-3-phenylmethoxy-2-pyridinyl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone has a molecular weight of 496.53 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-phenylmethoxy-2-pyridinyl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone is sourced from PubChem (CID 71602414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).