(3S)-1-[4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-3-(3-chlorophenyl)-4-hydroxybutan-1-one;(3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one;(3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one

C68H74Cl5N9O8 — CID 159842549

IUPAC(3S)-1-[4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-3-(3-chlorophenyl)-4-hydroxybutan-1-one;(3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one;(3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one
SMILESCC(C)Nc1cc(-c2c[nH]c(C(=O)C[C@@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1.CC[C@@H](CO)Nc1cc(-c2c[nH]c(C(=O)C[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1.Cc1cccc(C(CO)CC(=O)c2cc(-c3cc(N[C@H](C)CO)ncc3Cl)c[nH]2)c1
InChIInChI=1S/C23H25Cl2N3O3.C23H26ClN3O3.C22H23Cl2N3O2/c1-2-18(13-30)28-23-9-19(20(25)11-27-23)15-7-21(26-10-15)22(31)8-16(12-29)14-4-3-5-17(24)6-14;1-14-4-3-5-16(6-14)18(13-29)8-22(30)21-7-17(10-25-21)19-9-23(26-11-20(19)24)27-15(2)12-28;1-13(2)27-22-9-18(19(24)11-26-22)15-7-20(25-10-15)21(29)8-16(12-28)14-4-3-5-17(23)6-14/h3-7,9-11,16,18,26,29-30H,2,8,12-13H2,1H3,(H,27,28);3-7,9-11,15,18,25,28-29H,8,12-13H2,1-2H3,(H,26,27);3-7,9-11,13,16,25,28H,8,12H2,1-2H3,(H,26,27)/t16-,18+;15-,18?;16-/m110/s1
InChIKeyNOWDHYJGOIBAER-MGFUCPFWSA-N
MW1322.66 g/mol
LogP14.65
Rot. Bonds27

About (3S)-1-[4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-3-(3-chlorophenyl)-4-hydroxybutan-1-one;(3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one;(3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one

(3S)-1-[4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-3-(3-chlorophenyl)-4-hydroxybutan-1-one;(3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one;(3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one (PubChem CID 159842549) has the molecular formula C68H74Cl5N9O8 and a molecular weight of 1322.66 g/mol. Its IUPAC name is (3S)-1-[4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-3-(3-chlorophenyl)-4-hydroxybutan-1-one;(3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one;(3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one.

Molecular Properties

Compound Name(3S)-1-[4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-3-(3-chlorophenyl)-4-hydroxybutan-1-one;(3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one;(3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one
PubChem CID159842549
Molecular FormulaC68H74Cl5N9O8
Molecular Weight1322.66 g/mol
Exact Mass1319.41
IUPAC Name(3S)-1-[4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-3-(3-chlorophenyl)-4-hydroxybutan-1-one;(3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one;(3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one
SMILESCC(C)Nc1cc(-c2c[nH]c(C(=O)C[C@@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1.CC[C@@H](CO)Nc1cc(-c2c[nH]c(C(=O)C[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1.Cc1cccc(C(CO)CC(=O)c2cc(-c3cc(N[C@H](C)CO)ncc3Cl)c[nH]2)c1
InChIInChI=1S/C23H25Cl2N3O3.C23H26ClN3O3.C22H23Cl2N3O2/c1-2-18(13-30)28-23-9-19(20(25)11-27-23)15-7-21(26-10-15)22(31)8-16(12-29)14-4-3-5-17(24)6-14;1-14-4-3-5-16(6-14)18(13-29)8-22(30)21-7-17(10-25-21)19-9-23(26-11-20(19)24)27-15(2)12-28;1-13(2)27-22-9-18(19(24)11-26-22)15-7-20(25-10-15)21(29)8-16(12-28)14-4-3-5-17(23)6-14/h3-7,9-11,16,18,26,29-30H,2,8,12-13H2,1H3,(H,27,28);3-7,9-11,15,18,25,28-29H,8,12-13H2,1-2H3,(H,26,27);3-7,9-11,13,16,25,28H,8,12H2,1-2H3,(H,26,27)/t16-,18+;15-,18?;16-/m110/s1
InChIKeyNOWDHYJGOIBAER-MGFUCPFWSA-N
XLogP14.65
TPSA274.49 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001322.66
LogP ≤ 514.65
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Analyze (3S)-1-[4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-3-(3-chlorophenyl)-4-hydroxybutan-1-one;(3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one;(3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-3-(3-chlorophenyl)-4-hydroxybutan-1-one;(3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one;(3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one?
The IUPAC name of (3S)-1-[4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-3-(3-chlorophenyl)-4-hydroxybutan-1-one;(3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one;(3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one (CID 159842549) is (3S)-1-[4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-3-(3-chlorophenyl)-4-hydroxybutan-1-one;(3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one;(3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one.
What is the SMILES notation for (3S)-1-[4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-3-(3-chlorophenyl)-4-hydroxybutan-1-one;(3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one;(3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one?
The canonical SMILES for (3S)-1-[4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-3-(3-chlorophenyl)-4-hydroxybutan-1-one;(3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one;(3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one is CC(C)Nc1cc(-c2c[nH]c(C(=O)C[C@@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1.CC[C@@H](CO)Nc1cc(-c2c[nH]c(C(=O)C[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1.Cc1cccc(C(CO)CC(=O)c2cc(-c3cc(N[C@H](C)CO)ncc3Cl)c[nH]2)c1.
What is the InChIKey of (3S)-1-[4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-3-(3-chlorophenyl)-4-hydroxybutan-1-one;(3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one;(3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one?
The InChIKey is NOWDHYJGOIBAER-MGFUCPFWSA-N. The full InChI is InChI=1S/C23H25Cl2N3O3.C23H26ClN3O3.C22H23Cl2N3O2/c1-2-18(13-30)28-23-9-19(20(25)11-27-23)15-7-21(26-10-15)22(31)8-16(12-29)14-4-3-5-17(24)6-14;1-14-4-3-5-16(6-14)18(13-29)8-22(30)21-7-17(10-25-21)19-9-23(26-11-20(19)24)27-15(2)12-28;1-13(2)27-22-9-18(19(24)11-26-22)15-7-20(25-10-15)21(29)8-16(12-28)14-4-3-5-17(23)6-14/h3-7,9-11,16,18,26,29-30H,2,8,12-13H2,1H3,(H,27,28);3-7,9-11,15,18,25,28-29H,8,12-13H2,1-2H3,(H,26,27);3-7,9-11,13,16,25,28H,8,12H2,1-2H3,(H,26,27)/t16-,18+;15-,18?;16-/m110/s1.
What are the key properties of (3S)-1-[4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-3-(3-chlorophenyl)-4-hydroxybutan-1-one;(3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one;(3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one?
(3S)-1-[4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-3-(3-chlorophenyl)-4-hydroxybutan-1-one;(3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one;(3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one has a molecular weight of 1322.66 g/mol, XLogP of 14.65, 27 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-3-(3-chlorophenyl)-4-hydroxybutan-1-one;(3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one;(3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one is sourced from PubChem (CID 159842549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).