3-(3-fluoro-2-methoxyanilino)-2-[3-[[(Z)-6-hydroxy-4-methylhex-3-enyl]amino]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C26H30FN5O3 — CID 169253066

IUPAC3-(3-fluoro-2-methoxyanilino)-2-[3-[[(Z)-6-hydroxy-4-methylhex-3-enyl]amino]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1c(F)cccc1Nc1c(-c2ccncc2NCC/C=C(/C)CCO)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C26H30FN5O3/c1-16(10-14-33)5-4-11-29-21-15-28-12-8-17(21)23-24(22-19(31-23)9-13-30-26(22)34)32-20-7-3-6-18(27)25(20)35-2/h3,5-8,12,15,29,31-33H,4,9-11,13-14H2,1-2H3,(H,30,34)/b16-5-
InChIKeyNTIPLIZHDLUWMC-BNCCVWRVSA-N
MW479.56 g/mol
LogP4.38
Rot. Bonds10

About 3-(3-fluoro-2-methoxyanilino)-2-[3-[[(Z)-6-hydroxy-4-methylhex-3-enyl]amino]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

3-(3-fluoro-2-methoxyanilino)-2-[3-[[(Z)-6-hydroxy-4-methylhex-3-enyl]amino]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 169253066) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is 3-(3-fluoro-2-methoxyanilino)-2-[3-[[(Z)-6-hydroxy-4-methylhex-3-enyl]amino]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name3-(3-fluoro-2-methoxyanilino)-2-[3-[[(Z)-6-hydroxy-4-methylhex-3-enyl]amino]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID169253066
Molecular FormulaC26H30FN5O3
Molecular Weight479.56 g/mol
Exact Mass479.23
IUPAC Name3-(3-fluoro-2-methoxyanilino)-2-[3-[[(Z)-6-hydroxy-4-methylhex-3-enyl]amino]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1c(F)cccc1Nc1c(-c2ccncc2NCC/C=C(/C)CCO)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C26H30FN5O3/c1-16(10-14-33)5-4-11-29-21-15-28-12-8-17(21)23-24(22-19(31-23)9-13-30-26(22)34)32-20-7-3-6-18(27)25(20)35-2/h3,5-8,12,15,29,31-33H,4,9-11,13-14H2,1-2H3,(H,30,34)/b16-5-
InChIKeyNTIPLIZHDLUWMC-BNCCVWRVSA-N
XLogP4.38
TPSA111.30 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 54.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-methoxyanilino)-2-[3-[[(Z)-6-hydroxy-4-methylhex-3-enyl]amino]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 3-(3-fluoro-2-methoxyanilino)-2-[3-[[(Z)-6-hydroxy-4-methylhex-3-enyl]amino]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 169253066) is 3-(3-fluoro-2-methoxyanilino)-2-[3-[[(Z)-6-hydroxy-4-methylhex-3-enyl]amino]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 3-(3-fluoro-2-methoxyanilino)-2-[3-[[(Z)-6-hydroxy-4-methylhex-3-enyl]amino]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 3-(3-fluoro-2-methoxyanilino)-2-[3-[[(Z)-6-hydroxy-4-methylhex-3-enyl]amino]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1c(F)cccc1Nc1c(-c2ccncc2NCC/C=C(/C)CCO)[nH]c2c1C(=O)NCC2.
What is the InChIKey of 3-(3-fluoro-2-methoxyanilino)-2-[3-[[(Z)-6-hydroxy-4-methylhex-3-enyl]amino]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is NTIPLIZHDLUWMC-BNCCVWRVSA-N. The full InChI is InChI=1S/C26H30FN5O3/c1-16(10-14-33)5-4-11-29-21-15-28-12-8-17(21)23-24(22-19(31-23)9-13-30-26(22)34)32-20-7-3-6-18(27)25(20)35-2/h3,5-8,12,15,29,31-33H,4,9-11,13-14H2,1-2H3,(H,30,34)/b16-5-.
What are the key properties of 3-(3-fluoro-2-methoxyanilino)-2-[3-[[(Z)-6-hydroxy-4-methylhex-3-enyl]amino]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
3-(3-fluoro-2-methoxyanilino)-2-[3-[[(Z)-6-hydroxy-4-methylhex-3-enyl]amino]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 479.56 g/mol, XLogP of 4.38, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-methoxyanilino)-2-[3-[[(Z)-6-hydroxy-4-methylhex-3-enyl]amino]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 169253066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).