3-(2,3-dichloroanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C22H20Cl2N4O3 — CID 155714454

IUPAC3-(2,3-dichloroanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESO=C1NCCc2[nH]c(-c3ccncc3OC[C@@H]3CCO3)c(Nc3cccc(Cl)c3Cl)c21
InChIInChI=1S/C22H20Cl2N4O3/c23-14-2-1-3-16(19(14)24)28-21-18-15(5-8-26-22(18)29)27-20(21)13-4-7-25-10-17(13)31-11-12-6-9-30-12/h1-4,7,10,12,27-28H,5-6,8-9,11H2,(H,26,29)/t12-/m0/s1
InChIKeyFIHUXIWCQZUVOU-LBPRGKRZSA-N
MW459.33 g/mol
LogP4.58
Rot. Bonds6

About 3-(2,3-dichloroanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

3-(2,3-dichloroanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 155714454) has the molecular formula C22H20Cl2N4O3 and a molecular weight of 459.33 g/mol. Its IUPAC name is 3-(2,3-dichloroanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name3-(2,3-dichloroanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID155714454
Molecular FormulaC22H20Cl2N4O3
Molecular Weight459.33 g/mol
Exact Mass458.09
IUPAC Name3-(2,3-dichloroanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESO=C1NCCc2[nH]c(-c3ccncc3OC[C@@H]3CCO3)c(Nc3cccc(Cl)c3Cl)c21
InChIInChI=1S/C22H20Cl2N4O3/c23-14-2-1-3-16(19(14)24)28-21-18-15(5-8-26-22(18)29)27-20(21)13-4-7-25-10-17(13)31-11-12-6-9-30-12/h1-4,7,10,12,27-28H,5-6,8-9,11H2,(H,26,29)/t12-/m0/s1
InChIKeyFIHUXIWCQZUVOU-LBPRGKRZSA-N
XLogP4.58
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(2,3-dichloroanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one with MolForge

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Related Compounds

3-(3-chloro-5-fluoro-2-methoxyanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 155714462
3-[(1-methylindazol-4-yl)amino]-2-[3-[[(2R)-oxolan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163280105
tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate
CID 165157908
tert-butyl (2R)-2-[[4-[3-(3-chloro-2-ethylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate
CID 155242121
3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-morpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 155242314
2-[3-[[5-[8-[[4-oxo-2-[3-[[(2R)-oxolan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]quinolin-4-yl]oxolan-2-yl]methoxy]-4-pyridinyl]-3-(quinolin-8-ylamino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163279963
3-(3-chloro-2-methylanilino)-2-[3-[2-(dimethylamino)ethoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 155246519
3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 155242132
2-[3-[[(2S)-5,5-dimethyl-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-3-(2-ethyl-3-fluoroanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 155714561
(7R)-3-(3-chloro-2-methoxyanilino)-7-methyl-2-[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 156870279
3-[3-chloro-2-(difluoromethoxy)anilino]-2-[3-[[(2S)-2-methyloxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 155714446
3-(3-chloro-2-methylanilino)-2-[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 163280289

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichloroanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 3-(2,3-dichloroanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 155714454) is 3-(2,3-dichloroanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 3-(2,3-dichloroanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 3-(2,3-dichloroanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is O=C1NCCc2[nH]c(-c3ccncc3OC[C@@H]3CCO3)c(Nc3cccc(Cl)c3Cl)c21.
What is the InChIKey of 3-(2,3-dichloroanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is FIHUXIWCQZUVOU-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H20Cl2N4O3/c23-14-2-1-3-16(19(14)24)28-21-18-15(5-8-26-22(18)29)27-20(21)13-4-7-25-10-17(13)31-11-12-6-9-30-12/h1-4,7,10,12,27-28H,5-6,8-9,11H2,(H,26,29)/t12-/m0/s1.
What are the key properties of 3-(2,3-dichloroanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
3-(2,3-dichloroanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 459.33 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichloroanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 155714454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).