4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C22H22F3N7O — CID 139331291

IUPAC4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nocc1-c1ccc2c(-c3nc(N[C@@H]4CC[C@@H](C)NC4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C22H22F3N7O/c1-11-3-4-13(7-26-11)29-21-28-9-17(22(23,24)25)19(31-21)15-8-27-20-14(15)5-6-18(30-20)16-10-33-32-12(16)2/h5-6,8-11,13,26H,3-4,7H2,1-2H3,(H,27,30)(H,28,29,31)/t11-,13-/m1/s1
InChIKeyLBYULLCYGVMFCT-DGCLKSJQSA-N
MW457.46 g/mol
LogP4.55
Rot. Bonds4

About 4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 139331291) has the molecular formula C22H22F3N7O and a molecular weight of 457.46 g/mol. Its IUPAC name is 4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID139331291
Molecular FormulaC22H22F3N7O
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC Name4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nocc1-c1ccc2c(-c3nc(N[C@@H]4CC[C@@H](C)NC4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C22H22F3N7O/c1-11-3-4-13(7-26-11)29-21-28-9-17(22(23,24)25)19(31-21)15-8-27-20-14(15)5-6-18(30-20)16-10-33-32-12(16)2/h5-6,8-11,13,26H,3-4,7H2,1-2H3,(H,27,30)(H,28,29,31)/t11-,13-/m1/s1
InChIKeyLBYULLCYGVMFCT-DGCLKSJQSA-N
XLogP4.55
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 139331291) is 4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1nocc1-c1ccc2c(-c3nc(N[C@@H]4CC[C@@H](C)NC4)ncc3C(F)(F)F)c[nH]c2n1.
What is the InChIKey of 4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is LBYULLCYGVMFCT-DGCLKSJQSA-N. The full InChI is InChI=1S/C22H22F3N7O/c1-11-3-4-13(7-26-11)29-21-28-9-17(22(23,24)25)19(31-21)15-8-27-20-14(15)5-6-18(30-20)16-10-33-32-12(16)2/h5-6,8-11,13,26H,3-4,7H2,1-2H3,(H,27,30)(H,28,29,31)/t11-,13-/m1/s1.
What are the key properties of 4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 457.46 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 139331291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).