2-[[(7aS)-2,3,7,7a-tetrahydro-1-benzofuran-5-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C22H17F3N6O — CID 149163773

IUPAC2-[[(7aS)-2,3,7,7a-tetrahydro-1-benzofuran-5-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCC2=CC[C@@H]3OCCC3=C2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
InChIInChI=1S/C22H17F3N6O/c23-22(24,25)15-6-16-17(11-28-20(16)27-10-15)19-14(7-26)9-30-21(31-19)29-8-12-1-2-18-13(5-12)3-4-32-18/h1,5-6,9-11,18H,2-4,8H2,(H,27,28)(H,29,30,31)/t18-/m0/s1
InChIKeyWXSCMYRUROTYSO-SFHVURJKSA-N
MW438.41 g/mol
LogP4.37
Rot. Bonds4

About 2-[[(7aS)-2,3,7,7a-tetrahydro-1-benzofuran-5-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[(7aS)-2,3,7,7a-tetrahydro-1-benzofuran-5-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 149163773) has the molecular formula C22H17F3N6O and a molecular weight of 438.41 g/mol. Its IUPAC name is 2-[[(7aS)-2,3,7,7a-tetrahydro-1-benzofuran-5-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(7aS)-2,3,7,7a-tetrahydro-1-benzofuran-5-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID149163773
Molecular FormulaC22H17F3N6O
Molecular Weight438.41 g/mol
Exact Mass438.14
IUPAC Name2-[[(7aS)-2,3,7,7a-tetrahydro-1-benzofuran-5-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCC2=CC[C@@H]3OCCC3=C2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
InChIInChI=1S/C22H17F3N6O/c23-22(24,25)15-6-16-17(11-28-20(16)27-10-15)19-14(7-26)9-30-21(31-19)29-8-12-1-2-18-13(5-12)3-4-32-18/h1,5-6,9-11,18H,2-4,8H2,(H,27,28)(H,29,30,31)/t18-/m0/s1
InChIKeyWXSCMYRUROTYSO-SFHVURJKSA-N
XLogP4.37
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(7aS)-2,3,7,7a-tetrahydro-1-benzofuran-5-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(7aS)-2,3,7,7a-tetrahydro-1-benzofuran-5-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(7aS)-2,3,7,7a-tetrahydro-1-benzofuran-5-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 149163773) is 2-[[(7aS)-2,3,7,7a-tetrahydro-1-benzofuran-5-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(7aS)-2,3,7,7a-tetrahydro-1-benzofuran-5-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(7aS)-2,3,7,7a-tetrahydro-1-benzofuran-5-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is N#Cc1cnc(NCC2=CC[C@@H]3OCCC3=C2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.
What is the InChIKey of 2-[[(7aS)-2,3,7,7a-tetrahydro-1-benzofuran-5-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is WXSCMYRUROTYSO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H17F3N6O/c23-22(24,25)15-6-16-17(11-28-20(16)27-10-15)19-14(7-26)9-30-21(31-19)29-8-12-1-2-18-13(5-12)3-4-32-18/h1,5-6,9-11,18H,2-4,8H2,(H,27,28)(H,29,30,31)/t18-/m0/s1.
What are the key properties of 2-[[(7aS)-2,3,7,7a-tetrahydro-1-benzofuran-5-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[(7aS)-2,3,7,7a-tetrahydro-1-benzofuran-5-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 438.41 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7aS)-2,3,7,7a-tetrahydro-1-benzofuran-5-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 149163773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).