2-[(2S)-4-[6-(3,4-dihydro-2H-chromen-5-yl)-4-(2,4-dimethyl-3-pyridinyl)-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

C39H46FN7O3 — CID 166819054

IUPAC2-[(2S)-4-[6-(3,4-dihydro-2H-chromen-5-yl)-4-(2,4-dimethyl-3-pyridinyl)-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(c2cccc4c2CCCO4)C3)C[C@@H]1CC#N
InChIInChI=1S/C39H46FN7O3/c1-25-13-16-42-27(3)35(25)36-32-23-45(33-10-5-11-34-31(33)9-7-21-49-34)18-14-30(32)37(43-38(36)50-24-29-8-6-17-44(29)4)46-19-20-47(39(48)26(2)40)28(22-46)12-15-41/h5,10-11,13,16,28-29H,2,6-9,12,14,17-24H2,1,3-4H3/t28-,29-/m0/s1
InChIKeyPOYFDSYUQJWGLK-VMPREFPWSA-N
MW679.84 g/mol
LogP5.54
Rot. Bonds8

About 2-[(2S)-4-[6-(3,4-dihydro-2H-chromen-5-yl)-4-(2,4-dimethyl-3-pyridinyl)-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-[6-(3,4-dihydro-2H-chromen-5-yl)-4-(2,4-dimethyl-3-pyridinyl)-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 166819054) has the molecular formula C39H46FN7O3 and a molecular weight of 679.84 g/mol. Its IUPAC name is 2-[(2S)-4-[6-(3,4-dihydro-2H-chromen-5-yl)-4-(2,4-dimethyl-3-pyridinyl)-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-[6-(3,4-dihydro-2H-chromen-5-yl)-4-(2,4-dimethyl-3-pyridinyl)-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 CID166819054
Molecular FormulaC39H46FN7O3
Molecular Weight679.84 g/mol
Exact Mass679.36
IUPAC Name2-[(2S)-4-[6-(3,4-dihydro-2H-chromen-5-yl)-4-(2,4-dimethyl-3-pyridinyl)-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(c2cccc4c2CCCO4)C3)C[C@@H]1CC#N
InChIInChI=1S/C39H46FN7O3/c1-25-13-16-42-27(3)35(25)36-32-23-45(33-10-5-11-34-31(33)9-7-21-49-34)18-14-30(32)37(43-38(36)50-24-29-8-6-17-44(29)4)46-19-20-47(39(48)26(2)40)28(22-46)12-15-41/h5,10-11,13,16,28-29H,2,6-9,12,14,17-24H2,1,3-4H3/t28-,29-/m0/s1
InChIKeyPOYFDSYUQJWGLK-VMPREFPWSA-N
XLogP5.54
TPSA98.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.84
LogP ≤ 55.54
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'}

Analyze 2-[(2S)-4-[6-(3,4-dihydro-2H-chromen-5-yl)-4-(2,4-dimethyl-3-pyridinyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[6-(3,4-dihydro-2H-chromen-5-yl)-4-(2,4-dimethyl-3-pyridinyl)-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-[6-(3,4-dihydro-2H-chromen-5-yl)-4-(2,4-dimethyl-3-pyridinyl)-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 166819054) is 2-[(2S)-4-[6-(3,4-dihydro-2H-chromen-5-yl)-4-(2,4-dimethyl-3-pyridinyl)-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-[6-(3,4-dihydro-2H-chromen-5-yl)-4-(2,4-dimethyl-3-pyridinyl)-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-[6-(3,4-dihydro-2H-chromen-5-yl)-4-(2,4-dimethyl-3-pyridinyl)-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(c2cccc4c2CCCO4)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[6-(3,4-dihydro-2H-chromen-5-yl)-4-(2,4-dimethyl-3-pyridinyl)-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 POYFDSYUQJWGLK-VMPREFPWSA-N. The full InChI is InChI=1S/C39H46FN7O3/c1-25-13-16-42-27(3)35(25)36-32-23-45(33-10-5-11-34-31(33)9-7-21-49-34)18-14-30(32)37(43-38(36)50-24-29-8-6-17-44(29)4)46-19-20-47(39(48)26(2)40)28(22-46)12-15-41/h5,10-11,13,16,28-29H,2,6-9,12,14,17-24H2,1,3-4H3/t28-,29-/m0/s1.
What are the key properties of 2-[(2S)-4-[6-(3,4-dihydro-2H-chromen-5-yl)-4-(2,4-dimethyl-3-pyridinyl)-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-[6-(3,4-dihydro-2H-chromen-5-yl)-4-(2,4-dimethyl-3-pyridinyl)-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 679.84 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[6-(3,4-dihydro-2H-chromen-5-yl)-4-(2,4-dimethyl-3-pyridinyl)-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 166819054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).