N-[(2R)-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

C27H28F4N4O5 — CID 122502998

IUPACN-[(2R)-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
SMILESCOc1cc(C(=O)NC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)NC[C@@]3(C)N)C(F)(F)F)ccc1OCCO
InChIInChI=1S/C27H28F4N4O5/c1-25(32)13-33-23-18(25)12-21(35-22(23)15-3-6-17(28)7-4-15)26(38,27(29,30)31)14-34-24(37)16-5-8-19(40-10-9-36)20(11-16)39-2/h3-8,11-12,33,36,38H,9-10,13-14,32H2,1-2H3,(H,34,37)/t25-,26-/m1/s1
InChIKeyQOOACNYSVGAWOH-CLJLJLNGSA-N
MW564.54 g/mol
LogP3.05
Rot. Bonds9

About N-[(2R)-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

N-[(2R)-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 (PubChem CID 122502998) has the molecular formula C27H28F4N4O5 and a molecular weight of 564.54 g/mol. Its IUPAC name is N-[(2R)-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.

Molecular Properties

Compound NameN-[(2R)-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
PubChem CID122502998
Molecular FormulaC27H28F4N4O5
Molecular Weight564.54 g/mol
Exact Mass564.20
IUPAC NameN-[(2R)-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
SMILESCOc1cc(C(=O)NC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)NC[C@@]3(C)N)C(F)(F)F)ccc1OCCO
InChIInChI=1S/C27H28F4N4O5/c1-25(32)13-33-23-18(25)12-21(35-22(23)15-3-6-17(28)7-4-15)26(38,27(29,30)31)14-34-24(37)16-5-8-19(40-10-9-36)20(11-16)39-2/h3-8,11-12,33,36,38H,9-10,13-14,32H2,1-2H3,(H,34,37)/t25-,26-/m1/s1
InChIKeyQOOACNYSVGAWOH-CLJLJLNGSA-N
XLogP3.05
TPSA138.96 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.54
LogP ≤ 53.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-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?
The IUPAC name of N-[(2R)-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 122502998) is N-[(2R)-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.
What is the SMILES notation for N-[(2R)-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?
The canonical SMILES for N-[(2R)-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 is COc1cc(C(=O)NC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)NC[C@@]3(C)N)C(F)(F)F)ccc1OCCO.
What is the InChIKey of N-[(2R)-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?
The InChIKey is QOOACNYSVGAWOH-CLJLJLNGSA-N. The full InChI is InChI=1S/C27H28F4N4O5/c1-25(32)13-33-23-18(25)12-21(35-22(23)15-3-6-17(28)7-4-15)26(38,27(29,30)31)14-34-24(37)16-5-8-19(40-10-9-36)20(11-16)39-2/h3-8,11-12,33,36,38H,9-10,13-14,32H2,1-2H3,(H,34,37)/t25-,26-/m1/s1.
What are the key properties of N-[(2R)-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?
N-[(2R)-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 has a molecular weight of 564.54 g/mol, XLogP of 3.05, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-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 is sourced from PubChem (CID 122502998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).