N-(5-chloro-2-pyridinyl)-2-[[(2Z,4E,6Z)-3-(2-ethoxyethoxy)-2-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-2,4,6-trienoyl]amino]-5-fluorobenzamide

C31H39ClFN5O4 — CID 142161715

IUPACN-(5-chloro-2-pyridinyl)-2-[[(2Z,4E,6Z)-3-(2-ethoxyethoxy)-2-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-2,4,6-trienoyl]amino]-5-fluorobenzamide
SMILESC/C=C\C(=C/C(OCCOCC)=C(\C)C(=O)Nc1ccc(F)cc1C(=O)Nc1ccc(Cl)cn1)N1CCCN(C)CC1
InChIInChI=1S/C31H39ClFN5O4/c1-5-8-25(38-14-7-13-37(4)15-16-38)20-28(42-18-17-41-6-2)22(3)30(39)35-27-11-10-24(33)19-26(27)31(40)36-29-12-9-23(32)21-34-29/h5,8-12,19-21H,6-7,13-18H2,1-4H3,(H,35,39)(H,34,36,40)/b8-5-,25-20+,28-22-
InChIKeyIYPZVBGADBXGNI-YRSJUSQJSA-N
MW600.14 g/mol
LogP5.49
Rot. Bonds12

About N-(5-chloro-2-pyridinyl)-2-[[(2Z,4E,6Z)-3-(2-ethoxyethoxy)-2-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-2,4,6-trienoyl]amino]-5-fluorobenzamide

N-(5-chloro-2-pyridinyl)-2-[[(2Z,4E,6Z)-3-(2-ethoxyethoxy)-2-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-2,4,6-trienoyl]amino]-5-fluorobenzamide (PubChem CID 142161715) has the molecular formula C31H39ClFN5O4 and a molecular weight of 600.14 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[(2Z,4E,6Z)-3-(2-ethoxyethoxy)-2-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-2,4,6-trienoyl]amino]-5-fluorobenzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[[(2Z,4E,6Z)-3-(2-ethoxyethoxy)-2-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-2,4,6-trienoyl]amino]-5-fluorobenzamide
PubChem CID142161715
Molecular FormulaC31H39ClFN5O4
Molecular Weight600.14 g/mol
Exact Mass599.27
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[(2Z,4E,6Z)-3-(2-ethoxyethoxy)-2-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-2,4,6-trienoyl]amino]-5-fluorobenzamide
SMILESC/C=C\C(=C/C(OCCOCC)=C(\C)C(=O)Nc1ccc(F)cc1C(=O)Nc1ccc(Cl)cn1)N1CCCN(C)CC1
InChIInChI=1S/C31H39ClFN5O4/c1-5-8-25(38-14-7-13-37(4)15-16-38)20-28(42-18-17-41-6-2)22(3)30(39)35-27-11-10-24(33)19-26(27)31(40)36-29-12-9-23(32)21-34-29/h5,8-12,19-21H,6-7,13-18H2,1-4H3,(H,35,39)(H,34,36,40)/b8-5-,25-20+,28-22-
InChIKeyIYPZVBGADBXGNI-YRSJUSQJSA-N
XLogP5.49
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.14
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[(2Z,4E,6Z)-3-(2-ethoxyethoxy)-2-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-2,4,6-trienoyl]amino]-5-fluorobenzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[(2Z,4E,6Z)-3-(2-ethoxyethoxy)-2-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-2,4,6-trienoyl]amino]-5-fluorobenzamide (CID 142161715) is N-(5-chloro-2-pyridinyl)-2-[[(2Z,4E,6Z)-3-(2-ethoxyethoxy)-2-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-2,4,6-trienoyl]amino]-5-fluorobenzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[(2Z,4E,6Z)-3-(2-ethoxyethoxy)-2-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-2,4,6-trienoyl]amino]-5-fluorobenzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[(2Z,4E,6Z)-3-(2-ethoxyethoxy)-2-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-2,4,6-trienoyl]amino]-5-fluorobenzamide is C/C=C\C(=C/C(OCCOCC)=C(\C)C(=O)Nc1ccc(F)cc1C(=O)Nc1ccc(Cl)cn1)N1CCCN(C)CC1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[[(2Z,4E,6Z)-3-(2-ethoxyethoxy)-2-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-2,4,6-trienoyl]amino]-5-fluorobenzamide?
The InChIKey is IYPZVBGADBXGNI-YRSJUSQJSA-N. The full InChI is InChI=1S/C31H39ClFN5O4/c1-5-8-25(38-14-7-13-37(4)15-16-38)20-28(42-18-17-41-6-2)22(3)30(39)35-27-11-10-24(33)19-26(27)31(40)36-29-12-9-23(32)21-34-29/h5,8-12,19-21H,6-7,13-18H2,1-4H3,(H,35,39)(H,34,36,40)/b8-5-,25-20+,28-22-.
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[(2Z,4E,6Z)-3-(2-ethoxyethoxy)-2-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-2,4,6-trienoyl]amino]-5-fluorobenzamide?
N-(5-chloro-2-pyridinyl)-2-[[(2Z,4E,6Z)-3-(2-ethoxyethoxy)-2-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-2,4,6-trienoyl]amino]-5-fluorobenzamide has a molecular weight of 600.14 g/mol, XLogP of 5.49, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[[(2Z,4E,6Z)-3-(2-ethoxyethoxy)-2-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-2,4,6-trienoyl]amino]-5-fluorobenzamide is sourced from PubChem (CID 142161715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).