[7-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone

C28H32F3N7O3 — CID 154649055

IUPAC[7-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone
SMILESCCNc1nc(Nc2ccc(C(=O)N3CCC(N4C[C@@H]5C[C@H]4CO5)CC3)c3c2OCC3)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C28H32F3N7O3/c1-2-32-24-22-20(28(29,30)31)12-33-25(22)36-27(35-24)34-21-4-3-19(18-7-10-40-23(18)21)26(39)37-8-5-15(6-9-37)38-13-17-11-16(38)14-41-17/h3-4,12,15-17H,2,5-11,13-14H2,1H3,(H3,32,33,34,35,36)/t16-,17-/m0/s1
InChIKeyCSPVXHIYWUVXMI-IRXDYDNUSA-N
MW571.60 g/mol
LogP4.16
Rot. Bonds6

About [7-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone

[7-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone (PubChem CID 154649055) has the molecular formula C28H32F3N7O3 and a molecular weight of 571.60 g/mol. Its IUPAC name is [7-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[7-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone
PubChem CID154649055
Molecular FormulaC28H32F3N7O3
Molecular Weight571.60 g/mol
Exact Mass571.25
IUPAC Name[7-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone
SMILESCCNc1nc(Nc2ccc(C(=O)N3CCC(N4C[C@@H]5C[C@H]4CO5)CC3)c3c2OCC3)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C28H32F3N7O3/c1-2-32-24-22-20(28(29,30)31)12-33-25(22)36-27(35-24)34-21-4-3-19(18-7-10-40-23(18)21)26(39)37-8-5-15(6-9-37)38-13-17-11-16(38)14-41-17/h3-4,12,15-17H,2,5-11,13-14H2,1H3,(H3,32,33,34,35,36)/t16-,17-/m0/s1
InChIKeyCSPVXHIYWUVXMI-IRXDYDNUSA-N
XLogP4.16
TPSA107.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.60
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [7-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone 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 [7-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone?
The IUPAC name of [7-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone (CID 154649055) is [7-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [7-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for [7-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone is CCNc1nc(Nc2ccc(C(=O)N3CCC(N4C[C@@H]5C[C@H]4CO5)CC3)c3c2OCC3)nc2[nH]cc(C(F)(F)F)c12.
What is the InChIKey of [7-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone?
The InChIKey is CSPVXHIYWUVXMI-IRXDYDNUSA-N. The full InChI is InChI=1S/C28H32F3N7O3/c1-2-32-24-22-20(28(29,30)31)12-33-25(22)36-27(35-24)34-21-4-3-19(18-7-10-40-23(18)21)26(39)37-8-5-15(6-9-37)38-13-17-11-16(38)14-41-17/h3-4,12,15-17H,2,5-11,13-14H2,1H3,(H3,32,33,34,35,36)/t16-,17-/m0/s1.
What are the key properties of [7-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone?
[7-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone has a molecular weight of 571.60 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 154649055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).