[(3S)-3-fluoropyrrolidin-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

C26H27F4N5O2 — CID 170012775

IUPAC[(3S)-3-fluoropyrrolidin-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(N1CCc2cc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)cc([C@@H]3COCCN3)c2C1)N1CC[C@H](F)C1
InChIInChI=1S/C26H27F4N5O2/c27-18-2-5-34(12-18)25(36)35-4-1-15-7-16(8-19(21(15)13-35)23-14-37-6-3-31-23)17-9-20-22(26(28,29)30)11-33-24(20)32-10-17/h7-11,18,23,31H,1-6,12-14H2,(H,32,33)/t18-,23-/m0/s1
InChIKeyLGXMBNROFHDCLB-MBSDFSHPSA-N
MW517.53 g/mol
LogP4.43
Rot. Bonds2

About [(3S)-3-fluoropyrrolidin-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

[(3S)-3-fluoropyrrolidin-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 170012775) has the molecular formula C26H27F4N5O2 and a molecular weight of 517.53 g/mol. Its IUPAC name is [(3S)-3-fluoropyrrolidin-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[(3S)-3-fluoropyrrolidin-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 CID170012775
Molecular FormulaC26H27F4N5O2
Molecular Weight517.53 g/mol
Exact Mass517.21
IUPAC Name[(3S)-3-fluoropyrrolidin-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(N1CCc2cc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)cc([C@@H]3COCCN3)c2C1)N1CC[C@H](F)C1
InChIInChI=1S/C26H27F4N5O2/c27-18-2-5-34(12-18)25(36)35-4-1-15-7-16(8-19(21(15)13-35)23-14-37-6-3-31-23)17-9-20-22(26(28,29)30)11-33-24(20)32-10-17/h7-11,18,23,31H,1-6,12-14H2,(H,32,33)/t18-,23-/m0/s1
InChIKeyLGXMBNROFHDCLB-MBSDFSHPSA-N
XLogP4.43
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-fluoropyrrolidin-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 [(3S)-3-fluoropyrrolidin-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 170012775) is [(3S)-3-fluoropyrrolidin-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 [(3S)-3-fluoropyrrolidin-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 [(3S)-3-fluoropyrrolidin-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(N1CCc2cc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)cc([C@@H]3COCCN3)c2C1)N1CC[C@H](F)C1.
What is the InChIKey of [(3S)-3-fluoropyrrolidin-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 LGXMBNROFHDCLB-MBSDFSHPSA-N. The full InChI is InChI=1S/C26H27F4N5O2/c27-18-2-5-34(12-18)25(36)35-4-1-15-7-16(8-19(21(15)13-35)23-14-37-6-3-31-23)17-9-20-22(26(28,29)30)11-33-24(20)32-10-17/h7-11,18,23,31H,1-6,12-14H2,(H,32,33)/t18-,23-/m0/s1.
What are the key properties of [(3S)-3-fluoropyrrolidin-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?
[(3S)-3-fluoropyrrolidin-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 517.53 g/mol, XLogP of 4.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-fluoropyrrolidin-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 170012775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).