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

C31H34FN3O4 — CID 148739934

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

(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-(3,4-dicyclopropyloxyphenyl)-4-hydroxypentan-1-one (PubChem CID 148739934) has the molecular formula C31H34FN3O4 and a molecular weight of 531.63 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-(3,4-dicyclopropyloxyphenyl)-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-(3,4-dicyclopropyloxyphenyl)-4-hydroxypentan-1-one
• PubChem CID: 148739934
• Molecular Formula: C31H34FN3O4
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.25
• IUPAC Name: (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-(3,4-dicyclopropyloxyphenyl)-4-hydroxypentan-1-one
• SMILES: C[C@@]1(N)CNc2c1cc([C@](C)(O)CCC(=O)c1ccc(OC3CC3)c(OC3CC3)c1)nc2-c1ccc(F)cc1
• InChI: InChI=1S/C31H34FN3O4/c1-30(33)17-34-29-23(30)16-27(35-28(29)18-3-6-20(32)7-4-18)31(2,37)14-13-24(36)19-5-12-25(38-21-8-9-21)26(15-19)39-22-10-11-22/h3-7,12,15-16,21-22,34,37H,8-11,13-14,17,33H2,1-2H3/t30-,31-/m1/s1
• InChIKey: OCQDUBPXQCBPEZ-FIRIVFDPSA-N
• XLogP: 5.44
• TPSA: 106.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(3,4-dicyclopropyloxyphenyl)-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-(3,4-dicyclopropyloxyphenyl)-4-hydroxypentan-1-one (CID 148739934) is (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-(3,4-dicyclopropyloxyphenyl)-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-(3,4-dicyclopropyloxyphenyl)-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-(3,4-dicyclopropyloxyphenyl)-4-hydroxypentan-1-one is C[C@@]1(N)CNc2c1cc([C@](C)(O)CCC(=O)c1ccc(OC3CC3)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-(3,4-dicyclopropyloxyphenyl)-4-hydroxypentan-1-one?

The InChIKey is OCQDUBPXQCBPEZ-FIRIVFDPSA-N. The full InChI is InChI=1S/C31H34FN3O4/c1-30(33)17-34-29-23(30)16-27(35-28(29)18-3-6-20(32)7-4-18)31(2,37)14-13-24(36)19-5-12-25(38-21-8-9-21)26(15-19)39-22-10-11-22/h3-7,12,15-16,21-22,34,37H,8-11,13-14,17,33H2,1-2H3/t30-,31-/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-(3,4-dicyclopropyloxyphenyl)-4-hydroxypentan-1-one?

(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-(3,4-dicyclopropyloxyphenyl)-4-hydroxypentan-1-one has a molecular weight of 531.63 g/mol, XLogP of 5.44, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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-(3,4-dicyclopropyloxyphenyl)-4-hydroxypentan-1-one is sourced from PubChem (CID 148739934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).