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

C30H29F2N5O4 — CID 118153437

IUPAC(1S,5R)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-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)c2c1nc1ccc(-c3cnc(N4C[C@H]5CC[C@@H](C4)C5C(=O)O)nc3)cn21
InChIInChI=1S/C30H29F2N5O4/c1-40-23-10-21(20-4-2-3-5-22(20)41-29(31)32)27-26(23)35-24-9-8-16(15-37(24)27)19-11-33-30(34-12-19)36-13-17-6-7-18(14-36)25(17)28(38)39/h2-5,8-9,11-12,15,17-18,21,23,25,29H,6-7,10,13-14H2,1H3,(H,38,39)/t17-,18+,21-,23-,25?/m1/s1
InChIKeyHFWQKFFXODRLDY-HXYZBPBASA-N
MW561.59 g/mol
LogP5.16
Rot. Bonds7

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

(1S,5R)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-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 118153437) has the molecular formula C30H29F2N5O4 and a molecular weight of 561.59 g/mol. Its IUPAC name is (1S,5R)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-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(1S,5R)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-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 CID118153437
Molecular FormulaC30H29F2N5O4
Molecular Weight561.59 g/mol
Exact Mass561.22
IUPAC Name(1S,5R)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-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)c2c1nc1ccc(-c3cnc(N4C[C@H]5CC[C@@H](C4)C5C(=O)O)nc3)cn21
InChIInChI=1S/C30H29F2N5O4/c1-40-23-10-21(20-4-2-3-5-22(20)41-29(31)32)27-26(23)35-24-9-8-16(15-37(24)27)19-11-33-30(34-12-19)36-13-17-6-7-18(14-36)25(17)28(38)39/h2-5,8-9,11-12,15,17-18,21,23,25,29H,6-7,10,13-14H2,1H3,(H,38,39)/t17-,18+,21-,23-,25?/m1/s1
InChIKeyHFWQKFFXODRLDY-HXYZBPBASA-N
XLogP5.16
TPSA102.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.59
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,5R)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-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 (1S,5R)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-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 (1S,5R)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-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 118153437) is (1S,5R)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-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 (1S,5R)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-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 (1S,5R)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-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)c2c1nc1ccc(-c3cnc(N4C[C@H]5CC[C@@H](C4)C5C(=O)O)nc3)cn21.
What is the InChIKey of (1S,5R)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-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 HFWQKFFXODRLDY-HXYZBPBASA-N. The full InChI is InChI=1S/C30H29F2N5O4/c1-40-23-10-21(20-4-2-3-5-22(20)41-29(31)32)27-26(23)35-24-9-8-16(15-37(24)27)19-11-33-30(34-12-19)36-13-17-6-7-18(14-36)25(17)28(38)39/h2-5,8-9,11-12,15,17-18,21,23,25,29H,6-7,10,13-14H2,1H3,(H,38,39)/t17-,18+,21-,23-,25?/m1/s1.
What are the key properties of (1S,5R)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-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?
(1S,5R)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-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 561.59 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-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 118153437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).