(3R,4Z,6Z)-N-[(5-chloro-6-fluoro-3-pyridinyl)methyl]-3-[2-(1-methylcyclopentyl)oxyethyl]-4-(methylideneamino)octa-4,6-dien-1-amine

C23H33ClFN3O — CID 88951189

IUPAC(3R,4Z,6Z)-N-[(5-chloro-6-fluoro-3-pyridinyl)methyl]-3-[2-(1-methylcyclopentyl)oxyethyl]-4-(methylideneamino)octa-4,6-dien-1-amine
SMILESC=N/C(=C\C=C/C)[C@H](CCNCc1cnc(F)c(Cl)c1)CCOC1(C)CCCC1
InChIInChI=1S/C23H33ClFN3O/c1-4-5-8-21(26-3)19(10-14-29-23(2)11-6-7-12-23)9-13-27-16-18-15-20(24)22(25)28-17-18/h4-5,8,15,17,19,27H,3,6-7,9-14,16H2,1-2H3/b5-4-,21-8-/t19-/m1/s1
InChIKeyYKEQXNSABXEBEN-ADKNPXOVSA-N
MW421.99 g/mol
LogP5.87
Rot. Bonds12

About (3R,4Z,6Z)-N-[(5-chloro-6-fluoro-3-pyridinyl)methyl]-3-[2-(1-methylcyclopentyl)oxyethyl]-4-(methylideneamino)octa-4,6-dien-1-amine

(3R,4Z,6Z)-N-[(5-chloro-6-fluoro-3-pyridinyl)methyl]-3-[2-(1-methylcyclopentyl)oxyethyl]-4-(methylideneamino)octa-4,6-dien-1-amine (PubChem CID 88951189) has the molecular formula C23H33ClFN3O and a molecular weight of 421.99 g/mol. Its IUPAC name is (3R,4Z,6Z)-N-[(5-chloro-6-fluoro-3-pyridinyl)methyl]-3-[2-(1-methylcyclopentyl)oxyethyl]-4-(methylideneamino)octa-4,6-dien-1-amine.

Molecular Properties

Compound Name(3R,4Z,6Z)-N-[(5-chloro-6-fluoro-3-pyridinyl)methyl]-3-[2-(1-methylcyclopentyl)oxyethyl]-4-(methylideneamino)octa-4,6-dien-1-amine
PubChem CID88951189
Molecular FormulaC23H33ClFN3O
Molecular Weight421.99 g/mol
Exact Mass421.23
IUPAC Name(3R,4Z,6Z)-N-[(5-chloro-6-fluoro-3-pyridinyl)methyl]-3-[2-(1-methylcyclopentyl)oxyethyl]-4-(methylideneamino)octa-4,6-dien-1-amine
SMILESC=N/C(=C\C=C/C)[C@H](CCNCc1cnc(F)c(Cl)c1)CCOC1(C)CCCC1
InChIInChI=1S/C23H33ClFN3O/c1-4-5-8-21(26-3)19(10-14-29-23(2)11-6-7-12-23)9-13-27-16-18-15-20(24)22(25)28-17-18/h4-5,8,15,17,19,27H,3,6-7,9-14,16H2,1-2H3/b5-4-,21-8-/t19-/m1/s1
InChIKeyYKEQXNSABXEBEN-ADKNPXOVSA-N
XLogP5.87
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.99
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4Z,6Z)-N-[(5-chloro-6-fluoro-3-pyridinyl)methyl]-3-[2-(1-methylcyclopentyl)oxyethyl]-4-(methylideneamino)octa-4,6-dien-1-amine?
The IUPAC name of (3R,4Z,6Z)-N-[(5-chloro-6-fluoro-3-pyridinyl)methyl]-3-[2-(1-methylcyclopentyl)oxyethyl]-4-(methylideneamino)octa-4,6-dien-1-amine (CID 88951189) is (3R,4Z,6Z)-N-[(5-chloro-6-fluoro-3-pyridinyl)methyl]-3-[2-(1-methylcyclopentyl)oxyethyl]-4-(methylideneamino)octa-4,6-dien-1-amine.
What is the SMILES notation for (3R,4Z,6Z)-N-[(5-chloro-6-fluoro-3-pyridinyl)methyl]-3-[2-(1-methylcyclopentyl)oxyethyl]-4-(methylideneamino)octa-4,6-dien-1-amine?
The canonical SMILES for (3R,4Z,6Z)-N-[(5-chloro-6-fluoro-3-pyridinyl)methyl]-3-[2-(1-methylcyclopentyl)oxyethyl]-4-(methylideneamino)octa-4,6-dien-1-amine is C=N/C(=C\C=C/C)[C@H](CCNCc1cnc(F)c(Cl)c1)CCOC1(C)CCCC1.
What is the InChIKey of (3R,4Z,6Z)-N-[(5-chloro-6-fluoro-3-pyridinyl)methyl]-3-[2-(1-methylcyclopentyl)oxyethyl]-4-(methylideneamino)octa-4,6-dien-1-amine?
The InChIKey is YKEQXNSABXEBEN-ADKNPXOVSA-N. The full InChI is InChI=1S/C23H33ClFN3O/c1-4-5-8-21(26-3)19(10-14-29-23(2)11-6-7-12-23)9-13-27-16-18-15-20(24)22(25)28-17-18/h4-5,8,15,17,19,27H,3,6-7,9-14,16H2,1-2H3/b5-4-,21-8-/t19-/m1/s1.
What are the key properties of (3R,4Z,6Z)-N-[(5-chloro-6-fluoro-3-pyridinyl)methyl]-3-[2-(1-methylcyclopentyl)oxyethyl]-4-(methylideneamino)octa-4,6-dien-1-amine?
(3R,4Z,6Z)-N-[(5-chloro-6-fluoro-3-pyridinyl)methyl]-3-[2-(1-methylcyclopentyl)oxyethyl]-4-(methylideneamino)octa-4,6-dien-1-amine has a molecular weight of 421.99 g/mol, XLogP of 5.87, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4Z,6Z)-N-[(5-chloro-6-fluoro-3-pyridinyl)methyl]-3-[2-(1-methylcyclopentyl)oxyethyl]-4-(methylideneamino)octa-4,6-dien-1-amine is sourced from PubChem (CID 88951189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).