(1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-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

C29H26F3N5O4 — CID 118153617

IUPAC(1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-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(-c3cn4c5c(nc4cc3F)[C@H](O)C[C@@H]5c3ccccc3OC(F)F)cn1)C2
InChIInChI=1S/C29H26F3N5O4/c30-20-8-23-35-25-21(38)7-18(17-3-1-2-4-22(17)41-28(31)32)26(25)37(23)13-19(20)16-9-33-29(34-10-16)36-11-14-5-6-15(12-36)24(14)27(39)40/h1-4,8-10,13-15,18,21,24,28,38H,5-7,11-12H2,(H,39,40)/t14-,15+,18-,21-,24?/m1/s1
InChIKeyBFTSZXJFHTZFQK-CXMJLLMCSA-N
MW565.55 g/mol
LogP4.65
Rot. Bonds6

About (1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-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-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-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 118153617) has the molecular formula C29H26F3N5O4 and a molecular weight of 565.55 g/mol. Its IUPAC name is (1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-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-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-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 CID118153617
Molecular FormulaC29H26F3N5O4
Molecular Weight565.55 g/mol
Exact Mass565.19
IUPAC Name(1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-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(-c3cn4c5c(nc4cc3F)[C@H](O)C[C@@H]5c3ccccc3OC(F)F)cn1)C2
InChIInChI=1S/C29H26F3N5O4/c30-20-8-23-35-25-21(38)7-18(17-3-1-2-4-22(17)41-28(31)32)26(25)37(23)13-19(20)16-9-33-29(34-10-16)36-11-14-5-6-15(12-36)24(14)27(39)40/h1-4,8-10,13-15,18,21,24,28,38H,5-7,11-12H2,(H,39,40)/t14-,15+,18-,21-,24?/m1/s1
InChIKeyBFTSZXJFHTZFQK-CXMJLLMCSA-N
XLogP4.65
TPSA113.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.55
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-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-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-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-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-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 118153617) is (1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-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-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-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-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-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(-c3cn4c5c(nc4cc3F)[C@H](O)C[C@@H]5c3ccccc3OC(F)F)cn1)C2.
What is the InChIKey of (1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-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 BFTSZXJFHTZFQK-CXMJLLMCSA-N. The full InChI is InChI=1S/C29H26F3N5O4/c30-20-8-23-35-25-21(38)7-18(17-3-1-2-4-22(17)41-28(31)32)26(25)37(23)13-19(20)16-9-33-29(34-10-16)36-11-14-5-6-15(12-36)24(14)27(39)40/h1-4,8-10,13-15,18,21,24,28,38H,5-7,11-12H2,(H,39,40)/t14-,15+,18-,21-,24?/m1/s1.
What are the key properties of (1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-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-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-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 565.55 g/mol, XLogP of 4.65, 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-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-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 118153617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).