(1R,2R,4S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine

C24H23F3N6O — CID 166929426

IUPAC(1R,2R,4S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4C[C@@H]5CC[C@H]4N5)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C24H23F3N6O/c1-11-21(12(2)34-33-11)13-3-5-15-16(9-28-19(15)7-13)22-17(24(25,26)27)10-29-23(32-22)31-20-8-14-4-6-18(20)30-14/h3,5,7,9-10,14,18,20,28,30H,4,6,8H2,1-2H3,(H,29,31,32)/t14-,18+,20+/m0/s1
InChIKeyAGIYHWCUYXXVDE-BOUXLOLZSA-N
MW468.48 g/mol
LogP5.22
Rot. Bonds4

About (1R,2R,4S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine

(1R,2R,4S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine (PubChem CID 166929426) has the molecular formula C24H23F3N6O and a molecular weight of 468.48 g/mol. Its IUPAC name is (1R,2R,4S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,2R,4S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine
PubChem CID166929426
Molecular FormulaC24H23F3N6O
Molecular Weight468.48 g/mol
Exact Mass468.19
IUPAC Name(1R,2R,4S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4C[C@@H]5CC[C@H]4N5)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C24H23F3N6O/c1-11-21(12(2)34-33-11)13-3-5-15-16(9-28-19(15)7-13)22-17(24(25,26)27)10-29-23(32-22)31-20-8-14-4-6-18(20)30-14/h3,5,7,9-10,14,18,20,28,30H,4,6,8H2,1-2H3,(H,29,31,32)/t14-,18+,20+/m0/s1
InChIKeyAGIYHWCUYXXVDE-BOUXLOLZSA-N
XLogP5.22
TPSA91.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2R,4S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1R,2R,4S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine (CID 166929426) is (1R,2R,4S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,2R,4S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,2R,4S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4C[C@@H]5CC[C@H]4N5)ncc3C(F)(F)F)c[nH]c2c1.
What is the InChIKey of (1R,2R,4S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine?
The InChIKey is AGIYHWCUYXXVDE-BOUXLOLZSA-N. The full InChI is InChI=1S/C24H23F3N6O/c1-11-21(12(2)34-33-11)13-3-5-15-16(9-28-19(15)7-13)22-17(24(25,26)27)10-29-23(32-22)31-20-8-14-4-6-18(20)30-14/h3,5,7,9-10,14,18,20,28,30H,4,6,8H2,1-2H3,(H,29,31,32)/t14-,18+,20+/m0/s1.
What are the key properties of (1R,2R,4S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine?
(1R,2R,4S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine has a molecular weight of 468.48 g/mol, XLogP of 5.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 166929426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).