[4-[6-amino-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene

C37H35BrF8N4O2 — CID 157441740

IUPAC[4-[6-amino-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene
SMILESFc1ccc(CBr)c(C(F)(F)F)c1.Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C29H30F4N4O2.C8H5BrF4/c30-23-10-9-21(25(15-23)29(31,32)33)18-39-26-14-22(16-35-27(26)34)19-5-7-20(8-6-19)28(38)37-13-3-4-24(37)17-36-11-1-2-12-36;9-4-5-1-2-6(10)3-7(5)8(11,12)13/h5-10,14-16,24H,1-4,11-13,17-18H2,(H2,34,35);1-3H,4H2/t24-;/m1./s1
InChIKeyBRTHJJOFTMPJSR-GJFSDDNBSA-N
MW799.60 g/mol
LogP9.51
Rot. Bonds8

About [4-[6-amino-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene

[4-[6-amino-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene (PubChem CID 157441740) has the molecular formula C37H35BrF8N4O2 and a molecular weight of 799.60 g/mol. Its IUPAC name is [4-[6-amino-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name[4-[6-amino-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene
PubChem CID157441740
Molecular FormulaC37H35BrF8N4O2
Molecular Weight799.60 g/mol
Exact Mass798.18
IUPAC Name[4-[6-amino-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene
SMILESFc1ccc(CBr)c(C(F)(F)F)c1.Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C29H30F4N4O2.C8H5BrF4/c30-23-10-9-21(25(15-23)29(31,32)33)18-39-26-14-22(16-35-27(26)34)19-5-7-20(8-6-19)28(38)37-13-3-4-24(37)17-36-11-1-2-12-36;9-4-5-1-2-6(10)3-7(5)8(11,12)13/h5-10,14-16,24H,1-4,11-13,17-18H2,(H2,34,35);1-3H,4H2/t24-;/m1./s1
InChIKeyBRTHJJOFTMPJSR-GJFSDDNBSA-N
XLogP9.51
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.60
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene?
The IUPAC name of [4-[6-amino-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene (CID 157441740) is [4-[6-amino-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene.
What is the SMILES notation for [4-[6-amino-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene?
The canonical SMILES for [4-[6-amino-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene is Fc1ccc(CBr)c(C(F)(F)F)c1.Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of [4-[6-amino-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene?
The InChIKey is BRTHJJOFTMPJSR-GJFSDDNBSA-N. The full InChI is InChI=1S/C29H30F4N4O2.C8H5BrF4/c30-23-10-9-21(25(15-23)29(31,32)33)18-39-26-14-22(16-35-27(26)34)19-5-7-20(8-6-19)28(38)37-13-3-4-24(37)17-36-11-1-2-12-36;9-4-5-1-2-6(10)3-7(5)8(11,12)13/h5-10,14-16,24H,1-4,11-13,17-18H2,(H2,34,35);1-3H,4H2/t24-;/m1./s1.
What are the key properties of [4-[6-amino-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene?
[4-[6-amino-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene has a molecular weight of 799.60 g/mol, XLogP of 9.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 157441740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).