6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[3-[2-pyridin-4-yl-4-(trifluoromethyl)phenoxy]-6-azabicyclo[3.2.2]nonan-6-yl]pyrimidine-4-carboxamide

C28H30F3N7O3 — CID 134333165

IUPAC6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[3-[2-pyridin-4-yl-4-(trifluoromethyl)phenoxy]-6-azabicyclo[3.2.2]nonan-6-yl]pyrimidine-4-carboxamide
SMILESC[C@H](Nc1cc(C(N)=O)nc(N2CC3CCC2CC(Oc2ccc(C(F)(F)F)cc2-c2ccncc2)C3)n1)C(N)=O
InChIInChI=1S/C28H30F3N7O3/c1-15(25(32)39)35-24-13-22(26(33)40)36-27(37-24)38-14-16-2-4-19(38)12-20(10-16)41-23-5-3-18(28(29,30)31)11-21(23)17-6-8-34-9-7-17/h3,5-9,11,13,15-16,19-20H,2,4,10,12,14H2,1H3,(H2,32,39)(H2,33,40)(H,35,36,37)/t15-,16?,19?,20?/m0/s1
InChIKeyYLXREJRRQLNQQY-LBEIFJOASA-N
MW569.59 g/mol
LogP3.77
Rot. Bonds8

About 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[3-[2-pyridin-4-yl-4-(trifluoromethyl)phenoxy]-6-azabicyclo[3.2.2]nonan-6-yl]pyrimidine-4-carboxamide

6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[3-[2-pyridin-4-yl-4-(trifluoromethyl)phenoxy]-6-azabicyclo[3.2.2]nonan-6-yl]pyrimidine-4-carboxamide (PubChem CID 134333165) has the molecular formula C28H30F3N7O3 and a molecular weight of 569.59 g/mol. Its IUPAC name is 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[3-[2-pyridin-4-yl-4-(trifluoromethyl)phenoxy]-6-azabicyclo[3.2.2]nonan-6-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[3-[2-pyridin-4-yl-4-(trifluoromethyl)phenoxy]-6-azabicyclo[3.2.2]nonan-6-yl]pyrimidine-4-carboxamide
PubChem CID134333165
Molecular FormulaC28H30F3N7O3
Molecular Weight569.59 g/mol
Exact Mass569.24
IUPAC Name6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[3-[2-pyridin-4-yl-4-(trifluoromethyl)phenoxy]-6-azabicyclo[3.2.2]nonan-6-yl]pyrimidine-4-carboxamide
SMILESC[C@H](Nc1cc(C(N)=O)nc(N2CC3CCC2CC(Oc2ccc(C(F)(F)F)cc2-c2ccncc2)C3)n1)C(N)=O
InChIInChI=1S/C28H30F3N7O3/c1-15(25(32)39)35-24-13-22(26(33)40)36-27(37-24)38-14-16-2-4-19(38)12-20(10-16)41-23-5-3-18(28(29,30)31)11-21(23)17-6-8-34-9-7-17/h3,5-9,11,13,15-16,19-20H,2,4,10,12,14H2,1H3,(H2,32,39)(H2,33,40)(H,35,36,37)/t15-,16?,19?,20?/m0/s1
InChIKeyYLXREJRRQLNQQY-LBEIFJOASA-N
XLogP3.77
TPSA149.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[3-[2-pyridin-4-yl-4-(trifluoromethyl)phenoxy]-6-azabicyclo[3.2.2]nonan-6-yl]pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[3-[2-pyridin-4-yl-4-(trifluoromethyl)phenoxy]-6-azabicyclo[3.2.2]nonan-6-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[3-[2-pyridin-4-yl-4-(trifluoromethyl)phenoxy]-6-azabicyclo[3.2.2]nonan-6-yl]pyrimidine-4-carboxamide (CID 134333165) is 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[3-[2-pyridin-4-yl-4-(trifluoromethyl)phenoxy]-6-azabicyclo[3.2.2]nonan-6-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[3-[2-pyridin-4-yl-4-(trifluoromethyl)phenoxy]-6-azabicyclo[3.2.2]nonan-6-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[3-[2-pyridin-4-yl-4-(trifluoromethyl)phenoxy]-6-azabicyclo[3.2.2]nonan-6-yl]pyrimidine-4-carboxamide is C[C@H](Nc1cc(C(N)=O)nc(N2CC3CCC2CC(Oc2ccc(C(F)(F)F)cc2-c2ccncc2)C3)n1)C(N)=O.
What is the InChIKey of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[3-[2-pyridin-4-yl-4-(trifluoromethyl)phenoxy]-6-azabicyclo[3.2.2]nonan-6-yl]pyrimidine-4-carboxamide?
The InChIKey is YLXREJRRQLNQQY-LBEIFJOASA-N. The full InChI is InChI=1S/C28H30F3N7O3/c1-15(25(32)39)35-24-13-22(26(33)40)36-27(37-24)38-14-16-2-4-19(38)12-20(10-16)41-23-5-3-18(28(29,30)31)11-21(23)17-6-8-34-9-7-17/h3,5-9,11,13,15-16,19-20H,2,4,10,12,14H2,1H3,(H2,32,39)(H2,33,40)(H,35,36,37)/t15-,16?,19?,20?/m0/s1.
What are the key properties of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[3-[2-pyridin-4-yl-4-(trifluoromethyl)phenoxy]-6-azabicyclo[3.2.2]nonan-6-yl]pyrimidine-4-carboxamide?
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[3-[2-pyridin-4-yl-4-(trifluoromethyl)phenoxy]-6-azabicyclo[3.2.2]nonan-6-yl]pyrimidine-4-carboxamide has a molecular weight of 569.59 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[3-[2-pyridin-4-yl-4-(trifluoromethyl)phenoxy]-6-azabicyclo[3.2.2]nonan-6-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 134333165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).