4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride

C22H23ClF3N7O — CID 166632650

IUPAC4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2n1.Cl
InChIInChI=1S/C22H22F3N7O.ClH/c1-11-18(12(2)33-32-11)17-6-5-14-15(9-27-20(14)30-17)19-16(22(23,24)25)10-28-21(31-19)29-13-4-3-7-26-8-13;/h5-6,9-10,13,26H,3-4,7-8H2,1-2H3,(H,27,30)(H,28,29,31);1H/t13-;/m0./s1
InChIKeyHWQUEZSQZFCECF-ZOWNYOTGSA-N
MW493.92 g/mol
LogP4.90
Rot. Bonds4

About 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride (PubChem CID 166632650) has the molecular formula C22H23ClF3N7O and a molecular weight of 493.92 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride
PubChem CID166632650
Molecular FormulaC22H23ClF3N7O
Molecular Weight493.92 g/mol
Exact Mass493.16
IUPAC Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2n1.Cl
InChIInChI=1S/C22H22F3N7O.ClH/c1-11-18(12(2)33-32-11)17-6-5-14-15(9-27-20(14)30-17)19-16(22(23,24)25)10-28-21(31-19)29-13-4-3-7-26-8-13;/h5-6,9-10,13,26H,3-4,7-8H2,1-2H3,(H,27,30)(H,28,29,31);1H/t13-;/m0./s1
InChIKeyHWQUEZSQZFCECF-ZOWNYOTGSA-N
XLogP4.90
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.92
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride?
The IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride (CID 166632650) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride?
The canonical SMILES for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2n1.Cl.
What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride?
The InChIKey is HWQUEZSQZFCECF-ZOWNYOTGSA-N. The full InChI is InChI=1S/C22H22F3N7O.ClH/c1-11-18(12(2)33-32-11)17-6-5-14-15(9-27-20(14)30-17)19-16(22(23,24)25)10-28-21(31-19)29-13-4-3-7-26-8-13;/h5-6,9-10,13,26H,3-4,7-8H2,1-2H3,(H,27,30)(H,28,29,31);1H/t13-;/m0./s1.
What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride?
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride has a molecular weight of 493.92 g/mol, XLogP of 4.90, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 166632650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).