3-(3-fluoro-2-methoxyanilino)-2-[3-(iodoamino)-4-pyridinyl]-7-iodoiodanuidyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C19H16FI3N5O2- — CID 169253039

IUPAC3-(3-fluoro-2-methoxyanilino)-2-[3-(iodoamino)-4-pyridinyl]-7-iodoiodanuidyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1c(F)cccc1Nc1c(-c2ccncc2NI)[nH]c2c1C(=O)NCC2[I-]I
InChIInChI=1S/C19H16FI3N5O2/c1-30-18-10(20)3-2-4-12(18)26-17-14-16(11(23-21)7-25-19(14)29)27-15(17)9-5-6-24-8-13(9)28-22/h2-6,8,11,26-28H,7H2,1H3,(H,25,29)/q-1
InChIKeyIVSAVAUVUJIUKQ-UHFFFAOYSA-N
MW746.08 g/mol
LogP1.95
Rot. Bonds6

About 3-(3-fluoro-2-methoxyanilino)-2-[3-(iodoamino)-4-pyridinyl]-7-iodoiodanuidyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

3-(3-fluoro-2-methoxyanilino)-2-[3-(iodoamino)-4-pyridinyl]-7-iodoiodanuidyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 169253039) has the molecular formula C19H16FI3N5O2- and a molecular weight of 746.08 g/mol. Its IUPAC name is 3-(3-fluoro-2-methoxyanilino)-2-[3-(iodoamino)-4-pyridinyl]-7-iodoiodanuidyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name3-(3-fluoro-2-methoxyanilino)-2-[3-(iodoamino)-4-pyridinyl]-7-iodoiodanuidyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID169253039
Molecular FormulaC19H16FI3N5O2-
Molecular Weight746.08 g/mol
Exact Mass745.84
IUPAC Name3-(3-fluoro-2-methoxyanilino)-2-[3-(iodoamino)-4-pyridinyl]-7-iodoiodanuidyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1c(F)cccc1Nc1c(-c2ccncc2NI)[nH]c2c1C(=O)NCC2[I-]I
InChIInChI=1S/C19H16FI3N5O2/c1-30-18-10(20)3-2-4-12(18)26-17-14-16(11(23-21)7-25-19(14)29)27-15(17)9-5-6-24-8-13(9)28-22/h2-6,8,11,26-28H,7H2,1H3,(H,25,29)/q-1
InChIKeyIVSAVAUVUJIUKQ-UHFFFAOYSA-N
XLogP1.95
TPSA91.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.08
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-fluoro-2-methoxyanilino)-2-[3-(iodoamino)-4-pyridinyl]-7-iodoiodanuidyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one with MolForge

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Related Compounds

(11E,15S)-22-(3-fluoro-2-methoxyanilino)-11,12-dimethyl-8-oxa-5,17,21-triazatetracyclo[17.2.1.02,7.015,20]docosa-1(22),2(7),3,5,11,19-hexaen-18-one
CID 169252741
CID 169252920
CID 169252920
CID 169253261
CID 169253261
CID 169253061
CID 169253061
CID 169253259
CID 169253259
CID 169252760
CID 169252760
23-(3-fluoro-2-methoxyanilino)-8,13-dioxa-5,18,22-triazatetracyclo[18.2.1.02,7.016,21]tricosa-1(23),2(7),3,5,20-pentaen-19-one
CID 169253096
CID 169253162
CID 169253162
CID 169252584
CID 169252584
24-(3-fluoro-2-methoxyanilino)-8,14-dioxa-5,19,23-triazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(24),2(7),3,5,21-pentaen-20-one
CID 169253243
CID 169252962
CID 169252962
CID 169252494
CID 169252494

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-methoxyanilino)-2-[3-(iodoamino)-4-pyridinyl]-7-iodoiodanuidyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 3-(3-fluoro-2-methoxyanilino)-2-[3-(iodoamino)-4-pyridinyl]-7-iodoiodanuidyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 169253039) is 3-(3-fluoro-2-methoxyanilino)-2-[3-(iodoamino)-4-pyridinyl]-7-iodoiodanuidyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 3-(3-fluoro-2-methoxyanilino)-2-[3-(iodoamino)-4-pyridinyl]-7-iodoiodanuidyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 3-(3-fluoro-2-methoxyanilino)-2-[3-(iodoamino)-4-pyridinyl]-7-iodoiodanuidyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1c(F)cccc1Nc1c(-c2ccncc2NI)[nH]c2c1C(=O)NCC2[I-]I.
What is the InChIKey of 3-(3-fluoro-2-methoxyanilino)-2-[3-(iodoamino)-4-pyridinyl]-7-iodoiodanuidyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is IVSAVAUVUJIUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FI3N5O2/c1-30-18-10(20)3-2-4-12(18)26-17-14-16(11(23-21)7-25-19(14)29)27-15(17)9-5-6-24-8-13(9)28-22/h2-6,8,11,26-28H,7H2,1H3,(H,25,29)/q-1.
What are the key properties of 3-(3-fluoro-2-methoxyanilino)-2-[3-(iodoamino)-4-pyridinyl]-7-iodoiodanuidyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
3-(3-fluoro-2-methoxyanilino)-2-[3-(iodoamino)-4-pyridinyl]-7-iodoiodanuidyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 746.08 g/mol, XLogP of 1.95, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-methoxyanilino)-2-[3-(iodoamino)-4-pyridinyl]-7-iodoiodanuidyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 169253039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).