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

C40H49FN8O2 — CID 166819069

IUPAC2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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(c2cccc4c2CCCN4C)C3)C[C@@H]1CC#N
InChIInChI=1S/C40H49FN8O2/c1-26-14-17-43-28(3)36(26)37-33-24-47(35-12-6-11-34-32(35)10-8-19-46(34)5)20-15-31(33)38(44-39(37)51-25-30-9-7-18-45(30)4)48-21-22-49(40(50)27(2)41)29(23-48)13-16-42/h6,11-12,14,17,29-30H,2,7-10,13,15,18-25H2,1,3-5H3/t29-,30-/m0/s1
InChIKeyQLAZVOQDPBXWAJ-KYJUHHDHSA-N
MW692.88 g/mol
LogP5.59
Rot. Bonds8

About 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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)-6-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 166819069) has the molecular formula C40H49FN8O2 and a molecular weight of 692.88 g/mol. Its IUPAC name is 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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)-6-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID166819069
Molecular FormulaC40H49FN8O2
Molecular Weight692.88 g/mol
Exact Mass692.40
IUPAC Name2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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(c2cccc4c2CCCN4C)C3)C[C@@H]1CC#N
InChIInChI=1S/C40H49FN8O2/c1-26-14-17-43-28(3)36(26)37-33-24-47(35-12-6-11-34-32(35)10-8-19-46(34)5)20-15-31(33)38(44-39(37)51-25-30-9-7-18-45(30)4)48-21-22-49(40(50)27(2)41)29(23-48)13-16-42/h6,11-12,14,17,29-30H,2,7-10,13,15,18-25H2,1,3-5H3/t29-,30-/m0/s1
InChIKeyQLAZVOQDPBXWAJ-KYJUHHDHSA-N
XLogP5.59
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.88
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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)-6-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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)-6-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 166819069) is 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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)-6-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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)-6-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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(c2cccc4c2CCCN4C)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is QLAZVOQDPBXWAJ-KYJUHHDHSA-N. The full InChI is InChI=1S/C40H49FN8O2/c1-26-14-17-43-28(3)36(26)37-33-24-47(35-12-6-11-34-32(35)10-8-19-46(34)5)20-15-31(33)38(44-39(37)51-25-30-9-7-18-45(30)4)48-21-22-49(40(50)27(2)41)29(23-48)13-16-42/h6,11-12,14,17,29-30H,2,7-10,13,15,18-25H2,1,3-5H3/t29-,30-/m0/s1.
What are the key properties of 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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)-6-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 692.88 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 166819069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).