[5-butyl-2-(6-methoxy-2-pyridinyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]-(oxan-2-yl)methanone

C27H35F3N4O3 — CID 134532599

IUPAC[5-butyl-2-(6-methoxy-2-pyridinyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]-(oxan-2-yl)methanone
SMILESCCCCC1CC(Nc2cc(C(F)(F)F)cc(C)n2)C(c2cccc(OC)n2)N1C(=O)C1CCCCO1
InChIInChI=1S/C27H35F3N4O3/c1-4-5-9-19-16-21(32-23-15-18(27(28,29)30)14-17(2)31-23)25(20-10-8-12-24(33-20)36-3)34(19)26(35)22-11-6-7-13-37-22/h8,10,12,14-15,19,21-22,25H,4-7,9,11,13,16H2,1-3H3,(H,31,32)
InChIKeyLHDRUZQWRYYWLE-UHFFFAOYSA-N
MW520.60 g/mol
LogP5.69
Rot. Bonds8

About [5-butyl-2-(6-methoxy-2-pyridinyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]-(oxan-2-yl)methanone

[5-butyl-2-(6-methoxy-2-pyridinyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]-(oxan-2-yl)methanone (PubChem CID 134532599) has the molecular formula C27H35F3N4O3 and a molecular weight of 520.60 g/mol. Its IUPAC name is [5-butyl-2-(6-methoxy-2-pyridinyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]-(oxan-2-yl)methanone.

Molecular Properties

Compound Name[5-butyl-2-(6-methoxy-2-pyridinyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]-(oxan-2-yl)methanone
PubChem CID134532599
Molecular FormulaC27H35F3N4O3
Molecular Weight520.60 g/mol
Exact Mass520.27
IUPAC Name[5-butyl-2-(6-methoxy-2-pyridinyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]-(oxan-2-yl)methanone
SMILESCCCCC1CC(Nc2cc(C(F)(F)F)cc(C)n2)C(c2cccc(OC)n2)N1C(=O)C1CCCCO1
InChIInChI=1S/C27H35F3N4O3/c1-4-5-9-19-16-21(32-23-15-18(27(28,29)30)14-17(2)31-23)25(20-10-8-12-24(33-20)36-3)34(19)26(35)22-11-6-7-13-37-22/h8,10,12,14-15,19,21-22,25H,4-7,9,11,13,16H2,1-3H3,(H,31,32)
InChIKeyLHDRUZQWRYYWLE-UHFFFAOYSA-N
XLogP5.69
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-butyl-2-(6-methoxy-2-pyridinyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]-(oxan-2-yl)methanone?
The IUPAC name of [5-butyl-2-(6-methoxy-2-pyridinyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]-(oxan-2-yl)methanone (CID 134532599) is [5-butyl-2-(6-methoxy-2-pyridinyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]-(oxan-2-yl)methanone.
What is the SMILES notation for [5-butyl-2-(6-methoxy-2-pyridinyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]-(oxan-2-yl)methanone?
The canonical SMILES for [5-butyl-2-(6-methoxy-2-pyridinyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]-(oxan-2-yl)methanone is CCCCC1CC(Nc2cc(C(F)(F)F)cc(C)n2)C(c2cccc(OC)n2)N1C(=O)C1CCCCO1.
What is the InChIKey of [5-butyl-2-(6-methoxy-2-pyridinyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]-(oxan-2-yl)methanone?
The InChIKey is LHDRUZQWRYYWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O3/c1-4-5-9-19-16-21(32-23-15-18(27(28,29)30)14-17(2)31-23)25(20-10-8-12-24(33-20)36-3)34(19)26(35)22-11-6-7-13-37-22/h8,10,12,14-15,19,21-22,25H,4-7,9,11,13,16H2,1-3H3,(H,31,32).
What are the key properties of [5-butyl-2-(6-methoxy-2-pyridinyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]-(oxan-2-yl)methanone?
[5-butyl-2-(6-methoxy-2-pyridinyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]-(oxan-2-yl)methanone has a molecular weight of 520.60 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-butyl-2-(6-methoxy-2-pyridinyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]-(oxan-2-yl)methanone is sourced from PubChem (CID 134532599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).