N-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-6-propylpyrano[3,2-c]pyridin-8-yl]phenyl]acetamide

C27H25FIN3O4 — CID 163464130

IUPACN-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-6-propylpyrano[3,2-c]pyridin-8-yl]phenyl]acetamide
SMILESCCCn1c(C)c(-c2cccc(NC(C)=O)c2)c2oc(=O)c(C)c(Nc3ccc(I)cc3F)c2c1=O
InChIInChI=1S/C27H25FIN3O4/c1-5-11-32-15(3)22(17-7-6-8-19(12-17)30-16(4)33)25-23(26(32)34)24(14(2)27(35)36-25)31-21-10-9-18(29)13-20(21)28/h6-10,12-13,31H,5,11H2,1-4H3,(H,30,33)
InChIKeyBRBUHPCQXRFNDN-UHFFFAOYSA-N
MW601.42 g/mol
LogP6.09
Rot. Bonds6

About N-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-6-propylpyrano[3,2-c]pyridin-8-yl]phenyl]acetamide

N-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-6-propylpyrano[3,2-c]pyridin-8-yl]phenyl]acetamide (PubChem CID 163464130) has the molecular formula C27H25FIN3O4 and a molecular weight of 601.42 g/mol. Its IUPAC name is N-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-6-propylpyrano[3,2-c]pyridin-8-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-6-propylpyrano[3,2-c]pyridin-8-yl]phenyl]acetamide
PubChem CID163464130
Molecular FormulaC27H25FIN3O4
Molecular Weight601.42 g/mol
Exact Mass601.09
IUPAC NameN-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-6-propylpyrano[3,2-c]pyridin-8-yl]phenyl]acetamide
SMILESCCCn1c(C)c(-c2cccc(NC(C)=O)c2)c2oc(=O)c(C)c(Nc3ccc(I)cc3F)c2c1=O
InChIInChI=1S/C27H25FIN3O4/c1-5-11-32-15(3)22(17-7-6-8-19(12-17)30-16(4)33)25-23(26(32)34)24(14(2)27(35)36-25)31-21-10-9-18(29)13-20(21)28/h6-10,12-13,31H,5,11H2,1-4H3,(H,30,33)
InChIKeyBRBUHPCQXRFNDN-UHFFFAOYSA-N
XLogP6.09
TPSA93.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.42
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-6-[2-(methylamino)ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide
CID 146543505
N-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-6-[2-[methyl(methylsulfinyl)amino]ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide
CID 146543677
N-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-6-(oxan-4-yl)-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide
CID 146544102
N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]cyclopropanesulfonamide
CID 146543727
N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]-4-fluorophenyl]acetamide
CID 146543492
N-[3-[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]-2,2-dimethoxyacetamide
CID 146543421
4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-6-[2-(methylamino)ethyl]-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione;hydrochloride
CID 158087857
4-[(2-fluoro-4-iodophenyl)methyl]-3,6,7-trimethyl-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione
CID 158684353
6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-8-[2-methyl-3-(methylsulfamoylamino)phenyl]pyrano[3,2-c]pyridine-2,5-dione
CID 166081031
N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-propan-2-ylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide
CID 86582034
6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione
CID 146600528
2-[3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]-N-methylacetamide
CID 158224288

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-6-propylpyrano[3,2-c]pyridin-8-yl]phenyl]acetamide?
The IUPAC name of N-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-6-propylpyrano[3,2-c]pyridin-8-yl]phenyl]acetamide (CID 163464130) is N-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-6-propylpyrano[3,2-c]pyridin-8-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-6-propylpyrano[3,2-c]pyridin-8-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-6-propylpyrano[3,2-c]pyridin-8-yl]phenyl]acetamide is CCCn1c(C)c(-c2cccc(NC(C)=O)c2)c2oc(=O)c(C)c(Nc3ccc(I)cc3F)c2c1=O.
What is the InChIKey of N-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-6-propylpyrano[3,2-c]pyridin-8-yl]phenyl]acetamide?
The InChIKey is BRBUHPCQXRFNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FIN3O4/c1-5-11-32-15(3)22(17-7-6-8-19(12-17)30-16(4)33)25-23(26(32)34)24(14(2)27(35)36-25)31-21-10-9-18(29)13-20(21)28/h6-10,12-13,31H,5,11H2,1-4H3,(H,30,33).
What are the key properties of N-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-6-propylpyrano[3,2-c]pyridin-8-yl]phenyl]acetamide?
N-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-6-propylpyrano[3,2-c]pyridin-8-yl]phenyl]acetamide has a molecular weight of 601.42 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-6-propylpyrano[3,2-c]pyridin-8-yl]phenyl]acetamide is sourced from PubChem (CID 163464130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).