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

C27H28F4N4O5 — CID 122502888

IUPACN-[(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
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-FTJBHMTQSA-N
MW564.54 g/mol
LogP3.05
Rot. Bonds9

About 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

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 (PubChem CID 122502888) has the molecular formula C27H28F4N4O5 and a molecular weight of 564.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID122502888
Molecular FormulaC27H28F4N4O5
Molecular Weight564.54 g/mol
Exact Mass564.20
IUPAC NameN-[(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
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-FTJBHMTQSA-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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Related Compounds

N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide
CID 122503157
N-[2-[(3S)-3-amino-3-ethyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 134323035
N-[2-(3-amino-3-methyl-7-pyridin-4-yl-2H-furo[2,3-c]pyridin-5-yl)-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 122502799
benzyl N-[(4S)-8-(4-fluorophenyl)-4-methyl-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-2,3-dihydro-1H-1,7-naphthyridin-4-yl]carbamate
CID 122503248
N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethylamino)-3-methoxybenzamide
CID 122503296
N-[2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-5-(2-hydroxyethoxy)-4-methoxypyridine-2-carboxamide
CID 139332085
N-[(2R)-2-[(3S)-3-(carbamoylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
CID 122502953
4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-3-yl]-2-hydroxypropyl]benzamide
CID 122503170
N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-methylpropoxy)benzamide
CID 166688325
N-[2-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
CID 122503025
N-[(2R)-2-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
CID 122503162
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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-[(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?
The InChIKey is QOOACNYSVGAWOH-FTJBHMTQSA-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-[(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?
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 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-[(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 is sourced from PubChem (CID 122502888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).