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

C30H28F3N5O4 — CID 118153445

IUPAC(1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methoxy-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
SMILESCO[C@@H]1C[C@H](c2ccccc2OC(F)F)c2c1nc1cc(F)c(-c3cnc(N4C[C@H]5CC[C@@H](C4)C5C(=O)O)nc3)cn21
InChIInChI=1S/C30H28F3N5O4/c1-41-23-8-19(18-4-2-3-5-22(18)42-29(32)33)27-26(23)36-24-9-21(31)20(14-38(24)27)17-10-34-30(35-11-17)37-12-15-6-7-16(13-37)25(15)28(39)40/h2-5,9-11,14-16,19,23,25,29H,6-8,12-13H2,1H3,(H,39,40)/t15-,16+,19-,23-,25?/m1/s1
InChIKeyNFJGLLKMJBRAIF-FUCUWYGWSA-N
MW579.58 g/mol
LogP5.30
Rot. Bonds7

About (1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methoxy-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-methoxy-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 118153445) has the molecular formula C30H28F3N5O4 and a molecular weight of 579.58 g/mol. Its IUPAC name is (1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methoxy-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-methoxy-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 CID118153445
Molecular FormulaC30H28F3N5O4
Molecular Weight579.58 g/mol
Exact Mass579.21
IUPAC Name(1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methoxy-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
SMILESCO[C@@H]1C[C@H](c2ccccc2OC(F)F)c2c1nc1cc(F)c(-c3cnc(N4C[C@H]5CC[C@@H](C4)C5C(=O)O)nc3)cn21
InChIInChI=1S/C30H28F3N5O4/c1-41-23-8-19(18-4-2-3-5-22(18)42-29(32)33)27-26(23)36-24-9-21(31)20(14-38(24)27)17-10-34-30(35-11-17)37-12-15-6-7-16(13-37)25(15)28(39)40/h2-5,9-11,14-16,19,23,25,29H,6-8,12-13H2,1H3,(H,39,40)/t15-,16+,19-,23-,25?/m1/s1
InChIKeyNFJGLLKMJBRAIF-FUCUWYGWSA-N
XLogP5.30
TPSA102.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.58
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methoxy-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-methoxy-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-methoxy-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 118153445) is (1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methoxy-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-methoxy-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-methoxy-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 CO[C@@H]1C[C@H](c2ccccc2OC(F)F)c2c1nc1cc(F)c(-c3cnc(N4C[C@H]5CC[C@@H](C4)C5C(=O)O)nc3)cn21.
What is the InChIKey of (1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methoxy-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 NFJGLLKMJBRAIF-FUCUWYGWSA-N. The full InChI is InChI=1S/C30H28F3N5O4/c1-41-23-8-19(18-4-2-3-5-22(18)42-29(32)33)27-26(23)36-24-9-21(31)20(14-38(24)27)17-10-34-30(35-11-17)37-12-15-6-7-16(13-37)25(15)28(39)40/h2-5,9-11,14-16,19,23,25,29H,6-8,12-13H2,1H3,(H,39,40)/t15-,16+,19-,23-,25?/m1/s1.
What are the key properties of (1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methoxy-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-methoxy-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 579.58 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 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-methoxy-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 118153445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).