4-[6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C24H28F3N7O — CID 164544530

IUPAC4-[6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2nc(N3CCC4(CCO4)CC3)ccc12
InChIInChI=1S/C24H28F3N7O/c25-24(26,27)18-14-30-22(31-15-2-1-8-28-12-15)33-20(18)17-13-29-21-16(17)3-4-19(32-21)34-9-5-23(6-10-34)7-11-35-23/h3-4,13-15,28H,1-2,5-12H2,(H,29,32)(H,30,31,33)/t15-/m0/s1
InChIKeyNZAYSVLXGBJJLI-HNNXBMFYSA-N
MW487.53 g/mol
LogP3.96
Rot. Bonds4

About 4-[6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 164544530) has the molecular formula C24H28F3N7O and a molecular weight of 487.53 g/mol. Its IUPAC name is 4-[6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID164544530
Molecular FormulaC24H28F3N7O
Molecular Weight487.53 g/mol
Exact Mass487.23
IUPAC Name4-[6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2nc(N3CCC4(CCO4)CC3)ccc12
InChIInChI=1S/C24H28F3N7O/c25-24(26,27)18-14-30-22(31-15-2-1-8-28-12-15)33-20(18)17-13-29-21-16(17)3-4-19(32-21)34-9-5-23(6-10-34)7-11-35-23/h3-4,13-15,28H,1-2,5-12H2,(H,29,32)(H,30,31,33)/t15-/m0/s1
InChIKeyNZAYSVLXGBJJLI-HNNXBMFYSA-N
XLogP3.96
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 164544530) is 4-[6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2nc(N3CCC4(CCO4)CC3)ccc12.
What is the InChIKey of 4-[6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is NZAYSVLXGBJJLI-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H28F3N7O/c25-24(26,27)18-14-30-22(31-15-2-1-8-28-12-15)33-20(18)17-13-29-21-16(17)3-4-19(32-21)34-9-5-23(6-10-34)7-11-35-23/h3-4,13-15,28H,1-2,5-12H2,(H,29,32)(H,30,31,33)/t15-/m0/s1.
What are the key properties of 4-[6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 487.53 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 164544530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).