N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-3-methoxypropyl]-4-cyclopropyloxy-3-methoxybenzamide

C29H29F4N3O6 — CID 165436710

IUPACN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-3-methoxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
SMILESCOC[C@](O)(CNC(=O)c1ccc(OC2CC2)c(OC)c1)c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@@]2(N)C(F)(F)F
InChIInChI=1S/C29H29F4N3O6/c1-39-14-27(38,13-35-26(37)17-5-10-21(22(11-17)40-2)42-19-8-9-19)23-12-20-25(41-15-28(20,34)29(31,32)33)24(36-23)16-3-6-18(30)7-4-16/h3-7,10-12,19,38H,8-9,13-15,34H2,1-2H3,(H,35,37)/t27-,28+/m1/s1
InChIKeyHCDVUCXFTXBDPA-IZLXSDGUSA-N
MW591.56 g/mol
LogP3.81
Rot. Bonds10

About N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-3-methoxypropyl]-4-cyclopropyloxy-3-methoxybenzamide

N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-3-methoxypropyl]-4-cyclopropyloxy-3-methoxybenzamide (PubChem CID 165436710) has the molecular formula C29H29F4N3O6 and a molecular weight of 591.56 g/mol. Its IUPAC name is N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-3-methoxypropyl]-4-cyclopropyloxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-3-methoxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
PubChem CID165436710
Molecular FormulaC29H29F4N3O6
Molecular Weight591.56 g/mol
Exact Mass591.20
IUPAC NameN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-3-methoxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
SMILESCOC[C@](O)(CNC(=O)c1ccc(OC2CC2)c(OC)c1)c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@@]2(N)C(F)(F)F
InChIInChI=1S/C29H29F4N3O6/c1-39-14-27(38,13-35-26(37)17-5-10-21(22(11-17)40-2)42-19-8-9-19)23-12-20-25(41-15-28(20,34)29(31,32)33)24(36-23)16-3-6-18(30)7-4-16/h3-7,10-12,19,38H,8-9,13-15,34H2,1-2H3,(H,35,37)/t27-,28+/m1/s1
InChIKeyHCDVUCXFTXBDPA-IZLXSDGUSA-N
XLogP3.81
TPSA125.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.56
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-3-methoxypropyl]-4-cyclopropyloxy-3-methoxybenzamide with MolForge

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Related Compounds

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
US11072585, Example 91
CID 122536439
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-phenylmethoxyphenyl]-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone
CID 132253037
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-hydroxyphenyl]-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone;hydrochloride
CID 132253066
US11420976, Example 14
CID 156809848
US11420976, Example 21
CID 156809861
US11420976, Example 15
CID 156809873
US11420976, Example 3
CID 156809883
US11420976, Example 27
CID 156809893
US11420976, Example 1
CID 156809900
US11420976, Example 24
CID 156809936
US11420976, Example 9
CID 158470136

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-3-methoxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?
The IUPAC name of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-3-methoxypropyl]-4-cyclopropyloxy-3-methoxybenzamide (CID 165436710) is N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-3-methoxypropyl]-4-cyclopropyloxy-3-methoxybenzamide.
What is the SMILES notation for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-3-methoxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?
The canonical SMILES for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-3-methoxypropyl]-4-cyclopropyloxy-3-methoxybenzamide is COC[C@](O)(CNC(=O)c1ccc(OC2CC2)c(OC)c1)c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@@]2(N)C(F)(F)F.
What is the InChIKey of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-3-methoxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?
The InChIKey is HCDVUCXFTXBDPA-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H29F4N3O6/c1-39-14-27(38,13-35-26(37)17-5-10-21(22(11-17)40-2)42-19-8-9-19)23-12-20-25(41-15-28(20,34)29(31,32)33)24(36-23)16-3-6-18(30)7-4-16/h3-7,10-12,19,38H,8-9,13-15,34H2,1-2H3,(H,35,37)/t27-,28+/m1/s1.
What are the key properties of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-3-methoxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?
N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-3-methoxypropyl]-4-cyclopropyloxy-3-methoxybenzamide has a molecular weight of 591.56 g/mol, XLogP of 3.81, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-3-methoxypropyl]-4-cyclopropyloxy-3-methoxybenzamide is sourced from PubChem (CID 165436710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).