2-[(2S)-4-[6-(8-chloronaphthalen-1-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

C40H43ClFN7O2 — CID 166819055

IUPAC2-[(2S)-4-[6-(8-chloronaphthalen-1-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(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C40H43ClFN7O2/c1-25-14-17-44-27(3)35(25)37-32-23-47(34-12-6-9-28-8-5-11-33(41)36(28)34)19-15-31(32)38(45-39(37)51-24-30-10-7-18-46(30)4)48-20-21-49(40(50)26(2)42)29(22-48)13-16-43/h5-6,8-9,11-12,14,17,29-30H,2,7,10,13,15,18-24H2,1,3-4H3/t29-,30-/m0/s1
InChIKeyMHXPWFIQRXZKNT-KYJUHHDHSA-N
MW708.28 g/mol
LogP7.02
Rot. Bonds8

About 2-[(2S)-4-[6-(8-chloronaphthalen-1-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-(8-chloronaphthalen-1-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 166819055) has the molecular formula C40H43ClFN7O2 and a molecular weight of 708.28 g/mol. Its IUPAC name is 2-[(2S)-4-[6-(8-chloronaphthalen-1-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-(8-chloronaphthalen-1-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 CID166819055
Molecular FormulaC40H43ClFN7O2
Molecular Weight708.28 g/mol
Exact Mass707.32
IUPAC Name2-[(2S)-4-[6-(8-chloronaphthalen-1-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(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C40H43ClFN7O2/c1-25-14-17-44-27(3)35(25)37-32-23-47(34-12-6-9-28-8-5-11-33(41)36(28)34)19-15-31(32)38(45-39(37)51-24-30-10-7-18-46(30)4)48-20-21-49(40(50)26(2)42)29(22-48)13-16-43/h5-6,8-9,11-12,14,17,29-30H,2,7,10,13,15,18-24H2,1,3-4H3/t29-,30-/m0/s1
InChIKeyMHXPWFIQRXZKNT-KYJUHHDHSA-N
XLogP7.02
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.28
LogP ≤ 57.02
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-[6-(8-chloronaphthalen-1-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-(8-chloronaphthalen-1-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-(8-chloronaphthalen-1-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 166819055) is 2-[(2S)-4-[6-(8-chloronaphthalen-1-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-(8-chloronaphthalen-1-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-(8-chloronaphthalen-1-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(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[6-(8-chloronaphthalen-1-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 MHXPWFIQRXZKNT-KYJUHHDHSA-N. The full InChI is InChI=1S/C40H43ClFN7O2/c1-25-14-17-44-27(3)35(25)37-32-23-47(34-12-6-9-28-8-5-11-33(41)36(28)34)19-15-31(32)38(45-39(37)51-24-30-10-7-18-46(30)4)48-20-21-49(40(50)26(2)42)29(22-48)13-16-43/h5-6,8-9,11-12,14,17,29-30H,2,7,10,13,15,18-24H2,1,3-4H3/t29-,30-/m0/s1.
What are the key properties of 2-[(2S)-4-[6-(8-chloronaphthalen-1-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-(8-chloronaphthalen-1-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 708.28 g/mol, XLogP of 7.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[6-(8-chloronaphthalen-1-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 166819055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).