(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one

C30H34FN3O5 — CID 160667566

IUPAC(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one
SMILESC[C@@]1(N)CNc2c1cc([C@](C)(O)CCC(=O)c1ccc(OCCO)c(OC3CC3)c1)nc2-c1ccc(F)cc1
InChIInChI=1S/C30H34FN3O5/c1-29(32)17-33-28-22(29)16-26(34-27(28)18-3-6-20(31)7-4-18)30(2,37)12-11-23(36)19-5-10-24(38-14-13-35)25(15-19)39-21-8-9-21/h3-7,10,15-16,21,33,35,37H,8-9,11-14,17,32H2,1-2H3/t29-,30-/m1/s1
InChIKeySNLGJZRYVUVFAI-LOYHVIPDSA-N
MW535.62 g/mol
LogP4.27
Rot. Bonds11

About (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one

(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one (PubChem CID 160667566) has the molecular formula C30H34FN3O5 and a molecular weight of 535.62 g/mol. Its IUPAC name is (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one.

Molecular Properties

Compound Name(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one
PubChem CID160667566
Molecular FormulaC30H34FN3O5
Molecular Weight535.62 g/mol
Exact Mass535.25
IUPAC Name(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one
SMILESC[C@@]1(N)CNc2c1cc([C@](C)(O)CCC(=O)c1ccc(OCCO)c(OC3CC3)c1)nc2-c1ccc(F)cc1
InChIInChI=1S/C30H34FN3O5/c1-29(32)17-33-28-22(29)16-26(34-27(28)18-3-6-20(31)7-4-18)30(2,37)12-11-23(36)19-5-10-24(38-14-13-35)25(15-19)39-21-8-9-21/h3-7,10,15-16,21,33,35,37H,8-9,11-14,17,32H2,1-2H3/t29-,30-/m1/s1
InChIKeySNLGJZRYVUVFAI-LOYHVIPDSA-N
XLogP4.27
TPSA126.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-1-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one
CID 157444092
(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 157438514
N-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 122502888
(3R)-5-[(2S)-5-(4-cyclopropyloxy-3-fluorophenyl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167653808
tert-butyl N-[2-[2-[5-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
CID 157096513
(3R)-5-[(2S)-5-(3-cyclopropyloxy-4-pyridazin-4-ylphenyl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167646813
(4S)-4-[(3S)-3-(anilinomethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 167707796
(3R)-5-[(2S)-5-[4-cyclopropyloxy-3-(1,3-oxazol-2-yl)phenyl]-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167564557
(3R)-5-[(2S)-5-(4-cyclopropyloxy-3-pyrimidin-4-ylphenyl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167668403
(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
CID 158034139
(3R)-5-[(2S)-5-[3-cyclopropyloxy-4-(2-methylpyrimidin-5-yl)phenyl]-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167673726
(3R)-N-cyclopropylsulfonyl-7-(4-fluorophenyl)-5-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167610833

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one?
The IUPAC name of (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one (CID 160667566) is (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one.
What is the SMILES notation for (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one?
The canonical SMILES for (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one is C[C@@]1(N)CNc2c1cc([C@](C)(O)CCC(=O)c1ccc(OCCO)c(OC3CC3)c1)nc2-c1ccc(F)cc1.
What is the InChIKey of (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one?
The InChIKey is SNLGJZRYVUVFAI-LOYHVIPDSA-N. The full InChI is InChI=1S/C30H34FN3O5/c1-29(32)17-33-28-22(29)16-26(34-27(28)18-3-6-20(31)7-4-18)30(2,37)12-11-23(36)19-5-10-24(38-14-13-35)25(15-19)39-21-8-9-21/h3-7,10,15-16,21,33,35,37H,8-9,11-14,17,32H2,1-2H3/t29-,30-/m1/s1.
What are the key properties of (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one?
(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one has a molecular weight of 535.62 g/mol, XLogP of 4.27, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one is sourced from PubChem (CID 160667566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).