4-(3-chloro-2-fluoro-4-methylanilino)-6-[[1-[(E)-3-(dimethylamino)prop-2-enoyl]piperidin-3-yl]methyl]-7-ethoxyquinoline-3-carbonitrile

C30H33ClFN5O2 — CID 159195940

IUPAC4-(3-chloro-2-fluoro-4-methylanilino)-6-[[1-[(E)-3-(dimethylamino)prop-2-enoyl]piperidin-3-yl]methyl]-7-ethoxyquinoline-3-carbonitrile
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(C)c(Cl)c3F)c2cc1CC1CCCN(C(=O)/C=C/N(C)C)C1
InChIInChI=1S/C30H33ClFN5O2/c1-5-39-26-15-25-23(14-21(26)13-20-7-6-11-37(18-20)27(38)10-12-36(3)4)30(22(16-33)17-34-25)35-24-9-8-19(2)28(31)29(24)32/h8-10,12,14-15,17,20H,5-7,11,13,18H2,1-4H3,(H,34,35)/b12-10+
InChIKeySEQFWCSQYPGUBT-ZRDIBKRKSA-N
MW550.08 g/mol
LogP6.21
Rot. Bonds8

About 4-(3-chloro-2-fluoro-4-methylanilino)-6-[[1-[(E)-3-(dimethylamino)prop-2-enoyl]piperidin-3-yl]methyl]-7-ethoxyquinoline-3-carbonitrile

4-(3-chloro-2-fluoro-4-methylanilino)-6-[[1-[(E)-3-(dimethylamino)prop-2-enoyl]piperidin-3-yl]methyl]-7-ethoxyquinoline-3-carbonitrile (PubChem CID 159195940) has the molecular formula C30H33ClFN5O2 and a molecular weight of 550.08 g/mol. Its IUPAC name is 4-(3-chloro-2-fluoro-4-methylanilino)-6-[[1-[(E)-3-(dimethylamino)prop-2-enoyl]piperidin-3-yl]methyl]-7-ethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-2-fluoro-4-methylanilino)-6-[[1-[(E)-3-(dimethylamino)prop-2-enoyl]piperidin-3-yl]methyl]-7-ethoxyquinoline-3-carbonitrile
PubChem CID159195940
Molecular FormulaC30H33ClFN5O2
Molecular Weight550.08 g/mol
Exact Mass549.23
IUPAC Name4-(3-chloro-2-fluoro-4-methylanilino)-6-[[1-[(E)-3-(dimethylamino)prop-2-enoyl]piperidin-3-yl]methyl]-7-ethoxyquinoline-3-carbonitrile
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(C)c(Cl)c3F)c2cc1CC1CCCN(C(=O)/C=C/N(C)C)C1
InChIInChI=1S/C30H33ClFN5O2/c1-5-39-26-15-25-23(14-21(26)13-20-7-6-11-37(18-20)27(38)10-12-36(3)4)30(22(16-33)17-34-25)35-24-9-8-19(2)28(31)29(24)32/h8-10,12,14-15,17,20H,5-7,11,13,18H2,1-4H3,(H,34,35)/b12-10+
InChIKeySEQFWCSQYPGUBT-ZRDIBKRKSA-N
XLogP6.21
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.08
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluoro-4-methylanilino)-6-[[1-[(E)-3-(dimethylamino)prop-2-enoyl]piperidin-3-yl]methyl]-7-ethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(3-chloro-2-fluoro-4-methylanilino)-6-[[1-[(E)-3-(dimethylamino)prop-2-enoyl]piperidin-3-yl]methyl]-7-ethoxyquinoline-3-carbonitrile (CID 159195940) is 4-(3-chloro-2-fluoro-4-methylanilino)-6-[[1-[(E)-3-(dimethylamino)prop-2-enoyl]piperidin-3-yl]methyl]-7-ethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-chloro-2-fluoro-4-methylanilino)-6-[[1-[(E)-3-(dimethylamino)prop-2-enoyl]piperidin-3-yl]methyl]-7-ethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-chloro-2-fluoro-4-methylanilino)-6-[[1-[(E)-3-(dimethylamino)prop-2-enoyl]piperidin-3-yl]methyl]-7-ethoxyquinoline-3-carbonitrile is CCOc1cc2ncc(C#N)c(Nc3ccc(C)c(Cl)c3F)c2cc1CC1CCCN(C(=O)/C=C/N(C)C)C1.
What is the InChIKey of 4-(3-chloro-2-fluoro-4-methylanilino)-6-[[1-[(E)-3-(dimethylamino)prop-2-enoyl]piperidin-3-yl]methyl]-7-ethoxyquinoline-3-carbonitrile?
The InChIKey is SEQFWCSQYPGUBT-ZRDIBKRKSA-N. The full InChI is InChI=1S/C30H33ClFN5O2/c1-5-39-26-15-25-23(14-21(26)13-20-7-6-11-37(18-20)27(38)10-12-36(3)4)30(22(16-33)17-34-25)35-24-9-8-19(2)28(31)29(24)32/h8-10,12,14-15,17,20H,5-7,11,13,18H2,1-4H3,(H,34,35)/b12-10+.
What are the key properties of 4-(3-chloro-2-fluoro-4-methylanilino)-6-[[1-[(E)-3-(dimethylamino)prop-2-enoyl]piperidin-3-yl]methyl]-7-ethoxyquinoline-3-carbonitrile?
4-(3-chloro-2-fluoro-4-methylanilino)-6-[[1-[(E)-3-(dimethylamino)prop-2-enoyl]piperidin-3-yl]methyl]-7-ethoxyquinoline-3-carbonitrile has a molecular weight of 550.08 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluoro-4-methylanilino)-6-[[1-[(E)-3-(dimethylamino)prop-2-enoyl]piperidin-3-yl]methyl]-7-ethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 159195940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).