4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]-6-fluoronaphthalen-2-ol

C33H33F2N5O2 — CID 168785732

IUPAC4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]-6-fluoronaphthalen-2-ol
SMILESCc1cc2c(O[C@@H](C)[C@@H]3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccc(F)cc45)ncc3c2n1[C@H]1[C@H]2CN[C@@H]1C2
InChIInChI=1S/C33H33F2N5O2/c1-16-9-24-32(40(16)31-19-11-26(31)36-14-19)25-15-37-29(23-13-21(41)10-18-6-7-20(34)12-22(18)23)28(35)30(25)38-33(24)42-17(2)27-5-4-8-39(27)3/h6-7,9-10,12-13,15,17,19,26-27,31,36,41H,4-5,8,11,14H2,1-3H3/t17-,19+,26+,27-,31-/m0/s1
InChIKeyRMOZTCXGCZFZFL-CGANRKELSA-N
MW569.66 g/mol
LogP6.09
Rot. Bonds5

About 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]-6-fluoronaphthalen-2-ol

4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]-6-fluoronaphthalen-2-ol (PubChem CID 168785732) has the molecular formula C33H33F2N5O2 and a molecular weight of 569.66 g/mol. Its IUPAC name is 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]-6-fluoronaphthalen-2-ol
PubChem CID168785732
Molecular FormulaC33H33F2N5O2
Molecular Weight569.66 g/mol
Exact Mass569.26
IUPAC Name4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]-6-fluoronaphthalen-2-ol
SMILESCc1cc2c(O[C@@H](C)[C@@H]3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccc(F)cc45)ncc3c2n1[C@H]1[C@H]2CN[C@@H]1C2
InChIInChI=1S/C33H33F2N5O2/c1-16-9-24-32(40(16)31-19-11-26(31)36-14-19)25-15-37-29(23-13-21(41)10-18-6-7-20(34)12-22(18)23)28(35)30(25)38-33(24)42-17(2)27-5-4-8-39(27)3/h6-7,9-10,12-13,15,17,19,26-27,31,36,41H,4-5,8,11,14H2,1-3H3/t17-,19+,26+,27-,31-/m0/s1
InChIKeyRMOZTCXGCZFZFL-CGANRKELSA-N
XLogP6.09
TPSA75.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]-6-fluoronaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]-6-fluoronaphthalen-2-ol?
The IUPAC name of 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]-6-fluoronaphthalen-2-ol (CID 168785732) is 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]-6-fluoronaphthalen-2-ol.
What is the SMILES notation for 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]-6-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]-6-fluoronaphthalen-2-ol is Cc1cc2c(O[C@@H](C)[C@@H]3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccc(F)cc45)ncc3c2n1[C@H]1[C@H]2CN[C@@H]1C2.
What is the InChIKey of 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]-6-fluoronaphthalen-2-ol?
The InChIKey is RMOZTCXGCZFZFL-CGANRKELSA-N. The full InChI is InChI=1S/C33H33F2N5O2/c1-16-9-24-32(40(16)31-19-11-26(31)36-14-19)25-15-37-29(23-13-21(41)10-18-6-7-20(34)12-22(18)23)28(35)30(25)38-33(24)42-17(2)27-5-4-8-39(27)3/h6-7,9-10,12-13,15,17,19,26-27,31,36,41H,4-5,8,11,14H2,1-3H3/t17-,19+,26+,27-,31-/m0/s1.
What are the key properties of 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]-6-fluoronaphthalen-2-ol?
4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]-6-fluoronaphthalen-2-ol has a molecular weight of 569.66 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 168785732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).