2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(8-fluoronaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C40H44FN7O2 — CID 166819056

IUPAC2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(8-fluoronaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)c(-c3c(C)ccnc3C)c3c2CCN(c2cccc4cccc(F)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C40H44FN7O2/c1-5-35(49)48-22-21-47(23-29(48)14-17-42)39-31-16-20-46(34-13-7-10-28-9-6-12-33(41)37(28)34)24-32(31)38(36-26(2)15-18-43-27(36)3)40(44-39)50-25-30-11-8-19-45(30)4/h5-7,9-10,12-13,15,18,29-30H,1,8,11,14,16,19-25H2,2-4H3/t29-,30-/m0/s1
InChIKeyULTXBABPBXLXAB-KYJUHHDHSA-N
MW673.84 g/mol
LogP6.21
Rot. Bonds8

About 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(8-fluoronaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(8-fluoronaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 166819056) has the molecular formula C40H44FN7O2 and a molecular weight of 673.84 g/mol. Its IUPAC name is 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(8-fluoronaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(8-fluoronaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID166819056
Molecular FormulaC40H44FN7O2
Molecular Weight673.84 g/mol
Exact Mass673.35
IUPAC Name2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(8-fluoronaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)c(-c3c(C)ccnc3C)c3c2CCN(c2cccc4cccc(F)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C40H44FN7O2/c1-5-35(49)48-22-21-47(23-29(48)14-17-42)39-31-16-20-46(34-13-7-10-28-9-6-12-33(41)37(28)34)24-32(31)38(36-26(2)15-18-43-27(36)3)40(44-39)50-25-30-11-8-19-45(30)4/h5-7,9-10,12-13,15,18,29-30H,1,8,11,14,16,19-25H2,2-4H3/t29-,30-/m0/s1
InChIKeyULTXBABPBXLXAB-KYJUHHDHSA-N
XLogP6.21
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.84
LogP ≤ 56.21
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'}

Analyze 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(8-fluoronaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(8-fluoronaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(8-fluoronaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 166819056) is 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(8-fluoronaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(8-fluoronaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(8-fluoronaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)c(-c3c(C)ccnc3C)c3c2CCN(c2cccc4cccc(F)c24)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(8-fluoronaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is ULTXBABPBXLXAB-KYJUHHDHSA-N. The full InChI is InChI=1S/C40H44FN7O2/c1-5-35(49)48-22-21-47(23-29(48)14-17-42)39-31-16-20-46(34-13-7-10-28-9-6-12-33(41)37(28)34)24-32(31)38(36-26(2)15-18-43-27(36)3)40(44-39)50-25-30-11-8-19-45(30)4/h5-7,9-10,12-13,15,18,29-30H,1,8,11,14,16,19-25H2,2-4H3/t29-,30-/m0/s1.
What are the key properties of 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(8-fluoronaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(8-fluoronaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 673.84 g/mol, XLogP of 6.21, 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)-6-(8-fluoronaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 166819056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).