2-[(2S)-4-[6-(4,4-difluoro-2,3-dihydrochromen-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

C39H44F3N7O3 — CID 166819062

IUPAC2-[(2S)-4-[6-(4,4-difluoro-2,3-dihydrochromen-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(c2cccc4c2C(F)(F)CCO4)C3)C[C@@H]1CC#N
InChIInChI=1S/C39H44F3N7O3/c1-24-11-15-44-26(3)33(24)34-30-22-47(31-8-5-9-32-35(31)39(41,42)13-20-51-32)17-12-29(30)36(45-37(34)52-23-28-7-6-16-46(28)4)48-18-19-49(38(50)25(2)40)27(21-48)10-14-43/h5,8-9,11,15,27-28H,2,6-7,10,12-13,16-23H2,1,3-4H3/t27-,28-/m0/s1
InChIKeyUFNMFTWJHVFHMJ-NSOVKSMOSA-N
MW715.82 g/mol
LogP6.08
Rot. Bonds8

About 2-[(2S)-4-[6-(4,4-difluoro-2,3-dihydrochromen-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-(4,4-difluoro-2,3-dihydrochromen-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 166819062) has the molecular formula C39H44F3N7O3 and a molecular weight of 715.82 g/mol. Its IUPAC name is 2-[(2S)-4-[6-(4,4-difluoro-2,3-dihydrochromen-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-(4,4-difluoro-2,3-dihydrochromen-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 CID166819062
Molecular FormulaC39H44F3N7O3
Molecular Weight715.82 g/mol
Exact Mass715.35
IUPAC Name2-[(2S)-4-[6-(4,4-difluoro-2,3-dihydrochromen-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(c2cccc4c2C(F)(F)CCO4)C3)C[C@@H]1CC#N
InChIInChI=1S/C39H44F3N7O3/c1-24-11-15-44-26(3)33(24)34-30-22-47(31-8-5-9-32-35(31)39(41,42)13-20-51-32)17-12-29(30)36(45-37(34)52-23-28-7-6-16-46(28)4)48-18-19-49(38(50)25(2)40)27(21-48)10-14-43/h5,8-9,11,15,27-28H,2,6-7,10,12-13,16-23H2,1,3-4H3/t27-,28-/m0/s1
InChIKeyUFNMFTWJHVFHMJ-NSOVKSMOSA-N
XLogP6.08
TPSA98.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.82
LogP ≤ 56.08
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-[6-(4,4-difluoro-2,3-dihydrochromen-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-(4,4-difluoro-2,3-dihydrochromen-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 166819062) is 2-[(2S)-4-[6-(4,4-difluoro-2,3-dihydrochromen-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-(4,4-difluoro-2,3-dihydrochromen-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-(4,4-difluoro-2,3-dihydrochromen-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(c2cccc4c2C(F)(F)CCO4)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[6-(4,4-difluoro-2,3-dihydrochromen-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 UFNMFTWJHVFHMJ-NSOVKSMOSA-N. The full InChI is InChI=1S/C39H44F3N7O3/c1-24-11-15-44-26(3)33(24)34-30-22-47(31-8-5-9-32-35(31)39(41,42)13-20-51-32)17-12-29(30)36(45-37(34)52-23-28-7-6-16-46(28)4)48-18-19-49(38(50)25(2)40)27(21-48)10-14-43/h5,8-9,11,15,27-28H,2,6-7,10,12-13,16-23H2,1,3-4H3/t27-,28-/m0/s1.
What are the key properties of 2-[(2S)-4-[6-(4,4-difluoro-2,3-dihydrochromen-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-(4,4-difluoro-2,3-dihydrochromen-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 715.82 g/mol, XLogP of 6.08, 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-(4,4-difluoro-2,3-dihydrochromen-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 166819062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).