(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile

C31H30ClF2N7O — CID 175664140

IUPAC(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile
SMILESCN(c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3cccc4cccc(Cl)c34)ncc12)[C@@H]1CCN(C#N)C1
InChIInChI=1S/C31H30ClF2N7O/c1-39(21-9-12-40(16-21)18-35)29-23-14-36-27(22-7-2-5-19-6-3-8-24(32)25(19)22)26(34)28(23)37-30(38-29)42-17-31-10-4-11-41(31)15-20(33)13-31/h2-3,5-8,14,20-21H,4,9-13,15-17H2,1H3/t20-,21-,31+/m1/s1
InChIKeyDGRFSCNOMBYGNL-OTTFNGSOSA-N
MW590.08 g/mol
LogP5.58
Rot. Bonds6

About (3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile

(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile (PubChem CID 175664140) has the molecular formula C31H30ClF2N7O and a molecular weight of 590.08 g/mol. Its IUPAC name is (3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile
PubChem CID175664140
Molecular FormulaC31H30ClF2N7O
Molecular Weight590.08 g/mol
Exact Mass589.22
IUPAC Name(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile
SMILESCN(c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3cccc4cccc(Cl)c34)ncc12)[C@@H]1CCN(C#N)C1
InChIInChI=1S/C31H30ClF2N7O/c1-39(21-9-12-40(16-21)18-35)29-23-14-36-27(22-7-2-5-19-6-3-8-24(32)25(19)22)26(34)28(23)37-30(38-29)42-17-31-10-4-11-41(31)15-20(33)13-31/h2-3,5-8,14,20-21H,4,9-13,15-17H2,1H3/t20-,21-,31+/m1/s1
InChIKeyDGRFSCNOMBYGNL-OTTFNGSOSA-N
XLogP5.58
TPSA81.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.08
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze (3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile?
The IUPAC name of (3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile (CID 175664140) is (3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile.
What is the SMILES notation for (3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile?
The canonical SMILES for (3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile is CN(c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3cccc4cccc(Cl)c34)ncc12)[C@@H]1CCN(C#N)C1.
What is the InChIKey of (3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile?
The InChIKey is DGRFSCNOMBYGNL-OTTFNGSOSA-N. The full InChI is InChI=1S/C31H30ClF2N7O/c1-39(21-9-12-40(16-21)18-35)29-23-14-36-27(22-7-2-5-19-6-3-8-24(32)25(19)22)26(34)28(23)37-30(38-29)42-17-31-10-4-11-41(31)15-20(33)13-31/h2-3,5-8,14,20-21H,4,9-13,15-17H2,1H3/t20-,21-,31+/m1/s1.
What are the key properties of (3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile?
(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile has a molecular weight of 590.08 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 175664140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).