2-[1-[6-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C28H27F3N8O — CID 25020271

IUPAC2-[1-[6-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCC(O)(C3CC3)CC2)nc1
InChIInChI=1S/C28H27F3N8O/c1-16(17-2-5-23(33-12-17)39-8-6-27(40,7-9-39)19-3-4-19)37-26-36-13-18(11-32)24(38-26)22-15-35-25-21(22)10-20(14-34-25)28(29,30)31/h2,5,10,12-16,19,40H,3-4,6-9H2,1H3,(H,34,35)(H,36,37,38)
InChIKeyYNVFFAZHWSKLLC-UHFFFAOYSA-N
MW548.57 g/mol
LogP5.22
Rot. Bonds6

About 2-[1-[6-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[1-[6-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 25020271) has the molecular formula C28H27F3N8O and a molecular weight of 548.57 g/mol. Its IUPAC name is 2-[1-[6-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[1-[6-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID25020271
Molecular FormulaC28H27F3N8O
Molecular Weight548.57 g/mol
Exact Mass548.23
IUPAC Name2-[1-[6-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCC(O)(C3CC3)CC2)nc1
InChIInChI=1S/C28H27F3N8O/c1-16(17-2-5-23(33-12-17)39-8-6-27(40,7-9-39)19-3-4-19)37-26-36-13-18(11-32)24(38-26)22-15-35-25-21(22)10-20(14-34-25)28(29,30)31/h2,5,10,12-16,19,40H,3-4,6-9H2,1H3,(H,34,35)(H,36,37,38)
InChIKeyYNVFFAZHWSKLLC-UHFFFAOYSA-N
XLogP5.22
TPSA126.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[1-[6-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[1-[6-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 25020271) is 2-[1-[6-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[1-[6-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[1-[6-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCC(O)(C3CC3)CC2)nc1.
What is the InChIKey of 2-[1-[6-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is YNVFFAZHWSKLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O/c1-16(17-2-5-23(33-12-17)39-8-6-27(40,7-9-39)19-3-4-19)37-26-36-13-18(11-32)24(38-26)22-15-35-25-21(22)10-20(14-34-25)28(29,30)31/h2,5,10,12-16,19,40H,3-4,6-9H2,1H3,(H,34,35)(H,36,37,38).
What are the key properties of 2-[1-[6-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[1-[6-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 548.57 g/mol, XLogP of 5.22, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 25020271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).