(4,4-difluoropiperidin-1-yl)-[8-[(3R)-morpholin-3-yl]-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C27H28F5N5O2 — CID 170012797

IUPAC(4,4-difluoropiperidin-1-yl)-[8-[(3R)-morpholin-3-yl]-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(N1CCC(F)(F)CC1)N1CCc2cc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)cc([C@@H]3COCCN3)c2C1
InChIInChI=1S/C27H28F5N5O2/c28-26(29)2-6-36(7-3-26)25(38)37-5-1-16-9-17(10-19(21(16)14-37)23-15-39-8-4-33-23)18-11-20-22(27(30,31)32)13-35-24(20)34-12-18/h9-13,23,33H,1-8,14-15H2,(H,34,35)/t23-/m0/s1
InChIKeyMPGHCKNAAVEOHZ-QHCPKHFHSA-N
MW549.54 g/mol
LogP5.12
Rot. Bonds2

About (4,4-difluoropiperidin-1-yl)-[8-[(3R)-morpholin-3-yl]-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(4,4-difluoropiperidin-1-yl)-[8-[(3R)-morpholin-3-yl]-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 170012797) has the molecular formula C27H28F5N5O2 and a molecular weight of 549.54 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[8-[(3R)-morpholin-3-yl]-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[8-[(3R)-morpholin-3-yl]-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID170012797
Molecular FormulaC27H28F5N5O2
Molecular Weight549.54 g/mol
Exact Mass549.22
IUPAC Name(4,4-difluoropiperidin-1-yl)-[8-[(3R)-morpholin-3-yl]-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(N1CCC(F)(F)CC1)N1CCc2cc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)cc([C@@H]3COCCN3)c2C1
InChIInChI=1S/C27H28F5N5O2/c28-26(29)2-6-36(7-3-26)25(38)37-5-1-16-9-17(10-19(21(16)14-37)23-15-39-8-4-33-23)18-11-20-22(27(30,31)32)13-35-24(20)34-12-18/h9-13,23,33H,1-8,14-15H2,(H,34,35)/t23-/m0/s1
InChIKeyMPGHCKNAAVEOHZ-QHCPKHFHSA-N
XLogP5.12
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.54
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4,4-difluoropiperidin-1-yl)-[8-[(3R)-morpholin-3-yl]-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-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 (4,4-difluoropiperidin-1-yl)-[8-[(3R)-morpholin-3-yl]-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[8-[(3R)-morpholin-3-yl]-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 170012797) is (4,4-difluoropiperidin-1-yl)-[8-[(3R)-morpholin-3-yl]-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[8-[(3R)-morpholin-3-yl]-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[8-[(3R)-morpholin-3-yl]-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(N1CCC(F)(F)CC1)N1CCc2cc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)cc([C@@H]3COCCN3)c2C1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[8-[(3R)-morpholin-3-yl]-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is MPGHCKNAAVEOHZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28F5N5O2/c28-26(29)2-6-36(7-3-26)25(38)37-5-1-16-9-17(10-19(21(16)14-37)23-15-39-8-4-33-23)18-11-20-22(27(30,31)32)13-35-24(20)34-12-18/h9-13,23,33H,1-8,14-15H2,(H,34,35)/t23-/m0/s1.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[8-[(3R)-morpholin-3-yl]-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[8-[(3R)-morpholin-3-yl]-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 549.54 g/mol, XLogP of 5.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[8-[(3R)-morpholin-3-yl]-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 170012797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).