2-fluoro-1-[(1R,5R)-6-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one

C31H34F2N6O2 — CID 167139861

IUPAC2-fluoro-1-[(1R,5R)-6-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CC[C@@H]2[C@H]1CN2c1nc(OC[C@@H]2CCCN2C)nc2c(F)c(-c3cccc4c3CCCC4)ncc12
InChIInChI=1S/C31H34F2N6O2/c1-18(32)30(40)38-14-12-24-25(38)16-39(24)29-23-15-34-27(22-11-5-8-19-7-3-4-10-21(19)22)26(33)28(23)35-31(36-29)41-17-20-9-6-13-37(20)2/h5,8,11,15,20,24-25H,1,3-4,6-7,9-10,12-14,16-17H2,2H3/t20-,24+,25+/m0/s1
InChIKeyXEFBEXBMAPINQA-BUUDZMLXSA-N
MW560.65 g/mol
LogP4.46
Rot. Bonds6

About 2-fluoro-1-[(1R,5R)-6-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one

2-fluoro-1-[(1R,5R)-6-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one (PubChem CID 167139861) has the molecular formula C31H34F2N6O2 and a molecular weight of 560.65 g/mol. Its IUPAC name is 2-fluoro-1-[(1R,5R)-6-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[(1R,5R)-6-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
PubChem CID167139861
Molecular FormulaC31H34F2N6O2
Molecular Weight560.65 g/mol
Exact Mass560.27
IUPAC Name2-fluoro-1-[(1R,5R)-6-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CC[C@@H]2[C@H]1CN2c1nc(OC[C@@H]2CCCN2C)nc2c(F)c(-c3cccc4c3CCCC4)ncc12
InChIInChI=1S/C31H34F2N6O2/c1-18(32)30(40)38-14-12-24-25(38)16-39(24)29-23-15-34-27(22-11-5-8-19-7-3-4-10-21(19)22)26(33)28(23)35-31(36-29)41-17-20-9-6-13-37(20)2/h5,8,11,15,20,24-25H,1,3-4,6-7,9-10,12-14,16-17H2,2H3/t20-,24+,25+/m0/s1
InChIKeyXEFBEXBMAPINQA-BUUDZMLXSA-N
XLogP4.46
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-fluoro-1-[(1R,5R)-6-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(1R,5R)-6-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[(1R,5R)-6-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one (CID 167139861) is 2-fluoro-1-[(1R,5R)-6-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[(1R,5R)-6-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[(1R,5R)-6-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one is C=C(F)C(=O)N1CC[C@@H]2[C@H]1CN2c1nc(OC[C@@H]2CCCN2C)nc2c(F)c(-c3cccc4c3CCCC4)ncc12.
What is the InChIKey of 2-fluoro-1-[(1R,5R)-6-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?
The InChIKey is XEFBEXBMAPINQA-BUUDZMLXSA-N. The full InChI is InChI=1S/C31H34F2N6O2/c1-18(32)30(40)38-14-12-24-25(38)16-39(24)29-23-15-34-27(22-11-5-8-19-7-3-4-10-21(19)22)26(33)28(23)35-31(36-29)41-17-20-9-6-13-37(20)2/h5,8,11,15,20,24-25H,1,3-4,6-7,9-10,12-14,16-17H2,2H3/t20-,24+,25+/m0/s1.
What are the key properties of 2-fluoro-1-[(1R,5R)-6-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?
2-fluoro-1-[(1R,5R)-6-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one has a molecular weight of 560.65 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[(1R,5R)-6-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 167139861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).