(1R,5S)-3-[5-[(3S,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

C29H27F2N5O4 — CID 118153607

IUPAC(1R,5S)-3-[5-[(3S,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)C1[C@@H]2CC[C@H]1CN(c1ncc(-c3ccc4nc5c(n4c3)[C@H](c3ccccc3OC(F)F)C[C@@H]5O)cn1)C2
InChIInChI=1S/C29H27F2N5O4/c30-28(31)40-22-4-2-1-3-19(22)20-9-21(37)25-26(20)36-14-15(7-8-23(36)34-25)18-10-32-29(33-11-18)35-12-16-5-6-17(13-35)24(16)27(38)39/h1-4,7-8,10-11,14,16-17,20-21,24,28,37H,5-6,9,12-13H2,(H,38,39)/t16-,17+,20-,21-,24?/m0/s1
InChIKeyJFJBXBOASZTONS-SSPREZDBSA-N
MW547.56 g/mol
LogP4.51
Rot. Bonds6

About (1R,5S)-3-[5-[(3S,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

(1R,5S)-3-[5-[(3S,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 118153607) has the molecular formula C29H27F2N5O4 and a molecular weight of 547.56 g/mol. Its IUPAC name is (1R,5S)-3-[5-[(3S,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-[5-[(3S,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID118153607
Molecular FormulaC29H27F2N5O4
Molecular Weight547.56 g/mol
Exact Mass547.20
IUPAC Name(1R,5S)-3-[5-[(3S,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)C1[C@@H]2CC[C@H]1CN(c1ncc(-c3ccc4nc5c(n4c3)[C@H](c3ccccc3OC(F)F)C[C@@H]5O)cn1)C2
InChIInChI=1S/C29H27F2N5O4/c30-28(31)40-22-4-2-1-3-19(22)20-9-21(37)25-26(20)36-14-15(7-8-23(36)34-25)18-10-32-29(33-11-18)35-12-16-5-6-17(13-35)24(16)27(38)39/h1-4,7-8,10-11,14,16-17,20-21,24,28,37H,5-6,9,12-13H2,(H,38,39)/t16-,17+,20-,21-,24?/m0/s1
InChIKeyJFJBXBOASZTONS-SSPREZDBSA-N
XLogP4.51
TPSA113.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.56
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,5S)-3-[5-[(3S,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[5-[(3S,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1R,5S)-3-[5-[(3S,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 118153607) is (1R,5S)-3-[5-[(3S,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-[5-[(3S,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1R,5S)-3-[5-[(3S,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is O=C(O)C1[C@@H]2CC[C@H]1CN(c1ncc(-c3ccc4nc5c(n4c3)[C@H](c3ccccc3OC(F)F)C[C@@H]5O)cn1)C2.
What is the InChIKey of (1R,5S)-3-[5-[(3S,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is JFJBXBOASZTONS-SSPREZDBSA-N. The full InChI is InChI=1S/C29H27F2N5O4/c30-28(31)40-22-4-2-1-3-19(22)20-9-21(37)25-26(20)36-14-15(7-8-23(36)34-25)18-10-32-29(33-11-18)35-12-16-5-6-17(13-35)24(16)27(38)39/h1-4,7-8,10-11,14,16-17,20-21,24,28,37H,5-6,9,12-13H2,(H,38,39)/t16-,17+,20-,21-,24?/m0/s1.
What are the key properties of (1R,5S)-3-[5-[(3S,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1R,5S)-3-[5-[(3S,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 547.56 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[5-[(3S,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 118153607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).