(5-bromo-2-pyrimidin-2-ylphenyl)-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone

C24H21BrF3N5O — CID 126504788

IUPAC(5-bromo-2-pyrimidin-2-ylphenyl)-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
SMILESO=C(c1cc(Br)ccc1-c1ncccn1)N1CC2(CC2)CC1CNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C24H21BrF3N5O/c25-16-3-4-18(21-29-8-1-9-30-21)19(10-16)22(34)33-14-23(6-7-23)11-17(33)13-32-20-5-2-15(12-31-20)24(26,27)28/h1-5,8-10,12,17H,6-7,11,13-14H2,(H,31,32)
InChIKeyWOZSGYHGFDIEGJ-UHFFFAOYSA-N
MW532.36 g/mol
LogP5.43
Rot. Bonds5

About (5-bromo-2-pyrimidin-2-ylphenyl)-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone

(5-bromo-2-pyrimidin-2-ylphenyl)-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone (PubChem CID 126504788) has the molecular formula C24H21BrF3N5O and a molecular weight of 532.36 g/mol. Its IUPAC name is (5-bromo-2-pyrimidin-2-ylphenyl)-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-pyrimidin-2-ylphenyl)-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
PubChem CID126504788
Molecular FormulaC24H21BrF3N5O
Molecular Weight532.36 g/mol
Exact Mass531.09
IUPAC Name(5-bromo-2-pyrimidin-2-ylphenyl)-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
SMILESO=C(c1cc(Br)ccc1-c1ncccn1)N1CC2(CC2)CC1CNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C24H21BrF3N5O/c25-16-3-4-18(21-29-8-1-9-30-21)19(10-16)22(34)33-14-23(6-7-23)11-17(33)13-32-20-5-2-15(12-31-20)24(26,27)28/h1-5,8-10,12,17H,6-7,11,13-14H2,(H,31,32)
InChIKeyWOZSGYHGFDIEGJ-UHFFFAOYSA-N
XLogP5.43
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.36
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-pyrimidin-2-ylphenyl)-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
The IUPAC name of (5-bromo-2-pyrimidin-2-ylphenyl)-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone (CID 126504788) is (5-bromo-2-pyrimidin-2-ylphenyl)-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone.
What is the SMILES notation for (5-bromo-2-pyrimidin-2-ylphenyl)-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
The canonical SMILES for (5-bromo-2-pyrimidin-2-ylphenyl)-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone is O=C(c1cc(Br)ccc1-c1ncccn1)N1CC2(CC2)CC1CNc1ccc(C(F)(F)F)cn1.
What is the InChIKey of (5-bromo-2-pyrimidin-2-ylphenyl)-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
The InChIKey is WOZSGYHGFDIEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrF3N5O/c25-16-3-4-18(21-29-8-1-9-30-21)19(10-16)22(34)33-14-23(6-7-23)11-17(33)13-32-20-5-2-15(12-31-20)24(26,27)28/h1-5,8-10,12,17H,6-7,11,13-14H2,(H,31,32).
What are the key properties of (5-bromo-2-pyrimidin-2-ylphenyl)-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
(5-bromo-2-pyrimidin-2-ylphenyl)-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone has a molecular weight of 532.36 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-pyrimidin-2-ylphenyl)-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone is sourced from PubChem (CID 126504788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).