2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C40H48FN7O2 — CID 166819060

IUPAC2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)c(-c3c(C)ccnc3C)c3c2CCN(c2cccc4c2CCCC4)C3)C[C@@H]1CC#N
InChIInChI=1S/C40H48FN7O2/c1-26-15-18-43-28(3)36(26)37-34-24-46(35-13-7-10-29-9-5-6-12-32(29)35)20-16-33(34)38(44-39(37)50-25-31-11-8-19-45(31)4)47-21-22-48(40(49)27(2)41)30(23-47)14-17-42/h7,10,13,15,18,30-31H,2,5-6,8-9,11-12,14,16,19-25H2,1,3-4H3/t30-,31-/m0/s1
InChIKeyNJVICNSDNKBBLY-CONSDPRKSA-N
MW677.87 g/mol
LogP6.09
Rot. Bonds8

About 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 166819060) has the molecular formula C40H48FN7O2 and a molecular weight of 677.87 g/mol. Its IUPAC name is 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID166819060
Molecular FormulaC40H48FN7O2
Molecular Weight677.87 g/mol
Exact Mass677.39
IUPAC Name2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)c(-c3c(C)ccnc3C)c3c2CCN(c2cccc4c2CCCC4)C3)C[C@@H]1CC#N
InChIInChI=1S/C40H48FN7O2/c1-26-15-18-43-28(3)36(26)37-34-24-46(35-13-7-10-29-9-5-6-12-32(29)35)20-16-33(34)38(44-39(37)50-25-31-11-8-19-45(31)4)47-21-22-48(40(49)27(2)41)30(23-47)14-17-42/h7,10,13,15,18,30-31H,2,5-6,8-9,11-12,14,16,19-25H2,1,3-4H3/t30-,31-/m0/s1
InChIKeyNJVICNSDNKBBLY-CONSDPRKSA-N
XLogP6.09
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.87
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 166819060) is 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)c(-c3c(C)ccnc3C)c3c2CCN(c2cccc4c2CCCC4)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is NJVICNSDNKBBLY-CONSDPRKSA-N. The full InChI is InChI=1S/C40H48FN7O2/c1-26-15-18-43-28(3)36(26)37-34-24-46(35-13-7-10-29-9-5-6-12-32(29)35)20-16-33(34)38(44-39(37)50-25-31-11-8-19-45(31)4)47-21-22-48(40(49)27(2)41)30(23-47)14-17-42/h7,10,13,15,18,30-31H,2,5-6,8-9,11-12,14,16,19-25H2,1,3-4H3/t30-,31-/m0/s1.
What are the key properties of 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 677.87 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 166819060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).