[7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone

C28H31F3N6O3 — CID 163515667

IUPAC[7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone
SMILESCNc1cc(Nc2ccc(C(=O)N3CCC(N4CC5C[C@H]4CO5)CC3)c3c2OCC3)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C28H31F3N6O3/c1-32-22-11-23(35-26-24(22)20(12-33-26)28(29,30)31)34-21-3-2-19(18-6-9-39-25(18)21)27(38)36-7-4-15(5-8-36)37-13-17-10-16(37)14-40-17/h2-3,11-12,15-17H,4-10,13-14H2,1H3,(H3,32,33,34,35)/t16-,17?/m0/s1
InChIKeyDGMRMMMOWHFIIQ-BHWOMJMDSA-N
MW556.59 g/mol
LogP4.38
Rot. Bonds5

About [7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone

[7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone (PubChem CID 163515667) has the molecular formula C28H31F3N6O3 and a molecular weight of 556.59 g/mol. Its IUPAC name is [7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone
PubChem CID163515667
Molecular FormulaC28H31F3N6O3
Molecular Weight556.59 g/mol
Exact Mass556.24
IUPAC Name[7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone
SMILESCNc1cc(Nc2ccc(C(=O)N3CCC(N4CC5C[C@H]4CO5)CC3)c3c2OCC3)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C28H31F3N6O3/c1-32-22-11-23(35-26-24(22)20(12-33-26)28(29,30)31)34-21-3-2-19(18-6-9-39-25(18)21)27(38)36-7-4-15(5-8-36)37-13-17-10-16(37)14-40-17/h2-3,11-12,15-17H,4-10,13-14H2,1H3,(H3,32,33,34,35)/t16-,17?/m0/s1
InChIKeyDGMRMMMOWHFIIQ-BHWOMJMDSA-N
XLogP4.38
TPSA94.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(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-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone?
The IUPAC name of [7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone (CID 163515667) is [7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for [7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone is CNc1cc(Nc2ccc(C(=O)N3CCC(N4CC5C[C@H]4CO5)CC3)c3c2OCC3)nc2[nH]cc(C(F)(F)F)c12.
What is the InChIKey of [7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone?
The InChIKey is DGMRMMMOWHFIIQ-BHWOMJMDSA-N. The full InChI is InChI=1S/C28H31F3N6O3/c1-32-22-11-23(35-26-24(22)20(12-33-26)28(29,30)31)34-21-3-2-19(18-6-9-39-25(18)21)27(38)36-7-4-15(5-8-36)37-13-17-10-16(37)14-40-17/h2-3,11-12,15-17H,4-10,13-14H2,1H3,(H3,32,33,34,35)/t16-,17?/m0/s1.
What are the key properties of [7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone?
[7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone has a molecular weight of 556.59 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 163515667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).