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4-[6-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C26H32F3N7O — CID 164544519

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[6-(9-oxa-2-azaspiro[5.5]undecan-2-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(N3CCCC4(CCOCC4)C3)ccc12
InChIInChI=1S/C26H32F3N7O/c27-26(28,29)20-15-32-24(33-17-3-1-9-30-13-17)35-22(20)19-14-31-23-18(19)4-5-21(34-23)36-10-2-6-25(16-36)7-11-37-12-8-25/h4-5,14-15,17,30H,1-3,6-13,16H2,(H,31,34)(H,32,33,35)/t17-/m0/s1
InChIKeyLNZKMZQGNBSMCX-KRWDZBQOSA-N
MW515.58 g/mol
LogP4.60
Rot. Bonds4

About 4-[6-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[6-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 164544519) has the molecular formula C26H32F3N7O and a molecular weight of 515.58 g/mol. Its IUPAC name is 4-[6-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID164544519
Molecular FormulaC26H32F3N7O
Molecular Weight515.58 g/mol
Exact Mass515.26
IUPAC Name4-[6-(9-oxa-2-azaspiro[5.5]undecan-2-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(N3CCCC4(CCOCC4)C3)ccc12
InChIInChI=1S/C26H32F3N7O/c27-26(28,29)20-15-32-24(33-17-3-1-9-30-13-17)35-22(20)19-14-31-23-18(19)4-5-21(34-23)36-10-2-6-25(16-36)7-11-37-12-8-25/h4-5,14-15,17,30H,1-3,6-13,16H2,(H,31,34)(H,32,33,35)/t17-/m0/s1
InChIKeyLNZKMZQGNBSMCX-KRWDZBQOSA-N
XLogP4.60
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[6-(9-oxa-2-azaspiro[5.5]undecan-2-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-(9-oxa-2-azaspiro[5.5]undecan-2-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-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 164544519) is 4-[6-(9-oxa-2-azaspiro[5.5]undecan-2-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-(9-oxa-2-azaspiro[5.5]undecan-2-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-(9-oxa-2-azaspiro[5.5]undecan-2-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(N3CCCC4(CCOCC4)C3)ccc12.
What is the InChIKey of 4-[6-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is LNZKMZQGNBSMCX-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H32F3N7O/c27-26(28,29)20-15-32-24(33-17-3-1-9-30-13-17)35-22(20)19-14-31-23-18(19)4-5-21(34-23)36-10-2-6-25(16-36)7-11-37-12-8-25/h4-5,14-15,17,30H,1-3,6-13,16H2,(H,31,34)(H,32,33,35)/t17-/m0/s1.
What are the key properties of 4-[6-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[6-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 515.58 g/mol, XLogP of 4.60, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 164544519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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