(7S)-3-(3-chloro-2-hydroxyanilino)-2-(3-fluoro-4-pyridinyl)-7-(2-methoxyethyl)-7-methyl-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one

C22H22ClFN4O3 — CID 171399130

IUPAC(7S)-3-(3-chloro-2-hydroxyanilino)-2-(3-fluoro-4-pyridinyl)-7-(2-methoxyethyl)-7-methyl-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
SMILESCOCC[C@@]1(C)CNC(=O)c2c1[nH]c(-c1ccncc1F)c2Nc1cccc(Cl)c1O
InChIInChI=1S/C22H22ClFN4O3/c1-22(7-9-31-2)11-26-21(30)16-18(27-15-5-3-4-13(23)19(15)29)17(28-20(16)22)12-6-8-25-10-14(12)24/h3-6,8,10,27-29H,7,9,11H2,1-2H3,(H,26,30)/t22-/m0/s1
InChIKeyNSBVEJPLBUBAIA-QFIPXVFZSA-N
MW444.89 g/mol
LogP4.36
Rot. Bonds6

About (7S)-3-(3-chloro-2-hydroxyanilino)-2-(3-fluoro-4-pyridinyl)-7-(2-methoxyethyl)-7-methyl-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one

(7S)-3-(3-chloro-2-hydroxyanilino)-2-(3-fluoro-4-pyridinyl)-7-(2-methoxyethyl)-7-methyl-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 171399130) has the molecular formula C22H22ClFN4O3 and a molecular weight of 444.89 g/mol. Its IUPAC name is (7S)-3-(3-chloro-2-hydroxyanilino)-2-(3-fluoro-4-pyridinyl)-7-(2-methoxyethyl)-7-methyl-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name(7S)-3-(3-chloro-2-hydroxyanilino)-2-(3-fluoro-4-pyridinyl)-7-(2-methoxyethyl)-7-methyl-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
PubChem CID171399130
Molecular FormulaC22H22ClFN4O3
Molecular Weight444.89 g/mol
Exact Mass444.14
IUPAC Name(7S)-3-(3-chloro-2-hydroxyanilino)-2-(3-fluoro-4-pyridinyl)-7-(2-methoxyethyl)-7-methyl-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
SMILESCOCC[C@@]1(C)CNC(=O)c2c1[nH]c(-c1ccncc1F)c2Nc1cccc(Cl)c1O
InChIInChI=1S/C22H22ClFN4O3/c1-22(7-9-31-2)11-26-21(30)16-18(27-15-5-3-4-13(23)19(15)29)17(28-20(16)22)12-6-8-25-10-14(12)24/h3-6,8,10,27-29H,7,9,11H2,1-2H3,(H,26,30)/t22-/m0/s1
InChIKeyNSBVEJPLBUBAIA-QFIPXVFZSA-N
XLogP4.36
TPSA99.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-3-(3-chloro-2-hydroxyanilino)-2-(3-fluoro-4-pyridinyl)-7-(2-methoxyethyl)-7-methyl-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of (7S)-3-(3-chloro-2-hydroxyanilino)-2-(3-fluoro-4-pyridinyl)-7-(2-methoxyethyl)-7-methyl-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one (CID 171399130) is (7S)-3-(3-chloro-2-hydroxyanilino)-2-(3-fluoro-4-pyridinyl)-7-(2-methoxyethyl)-7-methyl-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for (7S)-3-(3-chloro-2-hydroxyanilino)-2-(3-fluoro-4-pyridinyl)-7-(2-methoxyethyl)-7-methyl-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for (7S)-3-(3-chloro-2-hydroxyanilino)-2-(3-fluoro-4-pyridinyl)-7-(2-methoxyethyl)-7-methyl-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one is COCC[C@@]1(C)CNC(=O)c2c1[nH]c(-c1ccncc1F)c2Nc1cccc(Cl)c1O.
What is the InChIKey of (7S)-3-(3-chloro-2-hydroxyanilino)-2-(3-fluoro-4-pyridinyl)-7-(2-methoxyethyl)-7-methyl-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?
The InChIKey is NSBVEJPLBUBAIA-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22ClFN4O3/c1-22(7-9-31-2)11-26-21(30)16-18(27-15-5-3-4-13(23)19(15)29)17(28-20(16)22)12-6-8-25-10-14(12)24/h3-6,8,10,27-29H,7,9,11H2,1-2H3,(H,26,30)/t22-/m0/s1.
What are the key properties of (7S)-3-(3-chloro-2-hydroxyanilino)-2-(3-fluoro-4-pyridinyl)-7-(2-methoxyethyl)-7-methyl-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?
(7S)-3-(3-chloro-2-hydroxyanilino)-2-(3-fluoro-4-pyridinyl)-7-(2-methoxyethyl)-7-methyl-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 444.89 g/mol, XLogP of 4.36, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-(3-chloro-2-hydroxyanilino)-2-(3-fluoro-4-pyridinyl)-7-(2-methoxyethyl)-7-methyl-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 171399130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).