8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methylamino]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile

C35H39FN6O2 — CID 171412737

IUPAC8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methylamino]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile
SMILESC=CC(=O)N1CCC[C@H]1CNc1c(C#N)c(OCC23CCCN2CCC3)nc2c(F)c(-c3cccc4c3CCCC4)ncc12
InChIInChI=1S/C35H39FN6O2/c1-2-29(43)42-18-6-11-24(42)20-38-31-27(19-37)34(44-22-35-14-7-16-41(35)17-8-15-35)40-33-28(31)21-39-32(30(33)36)26-13-5-10-23-9-3-4-12-25(23)26/h2,5,10,13,21,24H,1,3-4,6-9,11-12,14-18,20,22H2,(H,38,40)/t24-/m0/s1
InChIKeyAQFRPDPQXOPHJR-DEOSSOPVSA-N
MW594.74 g/mol
LogP5.78
Rot. Bonds8

About 8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methylamino]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile

8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methylamino]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile (PubChem CID 171412737) has the molecular formula C35H39FN6O2 and a molecular weight of 594.74 g/mol. Its IUPAC name is 8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methylamino]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methylamino]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile
PubChem CID171412737
Molecular FormulaC35H39FN6O2
Molecular Weight594.74 g/mol
Exact Mass594.31
IUPAC Name8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methylamino]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile
SMILESC=CC(=O)N1CCC[C@H]1CNc1c(C#N)c(OCC23CCCN2CCC3)nc2c(F)c(-c3cccc4c3CCCC4)ncc12
InChIInChI=1S/C35H39FN6O2/c1-2-29(43)42-18-6-11-24(42)20-38-31-27(19-37)34(44-22-35-14-7-16-41(35)17-8-15-35)40-33-28(31)21-39-32(30(33)36)26-13-5-10-23-9-3-4-12-25(23)26/h2,5,10,13,21,24H,1,3-4,6-9,11-12,14-18,20,22H2,(H,38,40)/t24-/m0/s1
InChIKeyAQFRPDPQXOPHJR-DEOSSOPVSA-N
XLogP5.78
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methylamino]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile with MolForge

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Related Compounds

8-fluoro-2-methoxy-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile
CID 170370296
7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile
CID 167140585
2-[(2S)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 171412777
2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167139208
1-[(2R)-4-[8-fluoro-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 171412759
1-[(1R,5R)-6-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
CID 171412926
2-[(2S)-4-[7-[(2aR,7aR)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-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]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167139272
7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile
CID 167139338
1-[(2R)-4-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 171412950
1-[(1R,5S)-6-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
CID 175982454
1-[(2R)-4-[7-(2,2-dimethyl-1,3-dihydroinden-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 171412561
1-[(1R,5S)-6-[8-fluoro-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
CID 175982436

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methylamino]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile?
The IUPAC name of 8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methylamino]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile (CID 171412737) is 8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methylamino]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile.
What is the SMILES notation for 8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methylamino]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile?
The canonical SMILES for 8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methylamino]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile is C=CC(=O)N1CCC[C@H]1CNc1c(C#N)c(OCC23CCCN2CCC3)nc2c(F)c(-c3cccc4c3CCCC4)ncc12.
What is the InChIKey of 8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methylamino]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile?
The InChIKey is AQFRPDPQXOPHJR-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H39FN6O2/c1-2-29(43)42-18-6-11-24(42)20-38-31-27(19-37)34(44-22-35-14-7-16-41(35)17-8-15-35)40-33-28(31)21-39-32(30(33)36)26-13-5-10-23-9-3-4-12-25(23)26/h2,5,10,13,21,24H,1,3-4,6-9,11-12,14-18,20,22H2,(H,38,40)/t24-/m0/s1.
What are the key properties of 8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methylamino]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile?
8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methylamino]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile has a molecular weight of 594.74 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methylamino]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile is sourced from PubChem (CID 171412737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).