(4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;sulfane

C29H29F7N2O5S2 — CID 158958986

IUPAC(4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;sulfane
SMILESCOc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(N)C(F)(F)F)C(F)(F)F)ccc1OC1CC1.S.S
InChIInChI=1S/C29H25F7N2O5.2H2S/c1-41-22-12-16(4-9-21(22)43-18-7-8-18)20(39)10-11-27(40,29(34,35)36)23-13-19-25(42-14-26(19,37)28(31,32)33)24(38-23)15-2-5-17(30)6-3-15;;/h2-6,9,12-13,18,40H,7-8,10-11,14,37H2,1H3;2*1H2/t26-,27+;;/m1../s1
InChIKeyJMJLFWKVAOYCKK-IBUTWNQASA-N
MW682.68 g/mol
LogP6.18
Rot. Bonds9

About (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;sulfane

(4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;sulfane (PubChem CID 158958986) has the molecular formula C29H29F7N2O5S2 and a molecular weight of 682.68 g/mol. Its IUPAC name is (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;sulfane.

Molecular Properties

Compound Name(4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;sulfane
PubChem CID158958986
Molecular FormulaC29H29F7N2O5S2
Molecular Weight682.68 g/mol
Exact Mass682.14
IUPAC Name(4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;sulfane
SMILESCOc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(N)C(F)(F)F)C(F)(F)F)ccc1OC1CC1.S.S
InChIInChI=1S/C29H25F7N2O5.2H2S/c1-41-22-12-16(4-9-21(22)43-18-7-8-18)20(39)10-11-27(40,29(34,35)36)23-13-19-25(42-14-26(19,37)28(31,32)33)24(38-23)15-2-5-17(30)6-3-15;;/h2-6,9,12-13,18,40H,7-8,10-11,14,37H2,1H3;2*1H2/t26-,27+;;/m1../s1
InChIKeyJMJLFWKVAOYCKK-IBUTWNQASA-N
XLogP6.18
TPSA103.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.68
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;sulfane 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
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
US11420976, Example 13
CID 162459431
US11420976, Example 51
CID 163884105
US11420976, Example 7
CID 165436682

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;sulfane?
The IUPAC name of (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;sulfane (CID 158958986) is (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;sulfane.
What is the SMILES notation for (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;sulfane?
The canonical SMILES for (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;sulfane is COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(N)C(F)(F)F)C(F)(F)F)ccc1OC1CC1.S.S.
What is the InChIKey of (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;sulfane?
The InChIKey is JMJLFWKVAOYCKK-IBUTWNQASA-N. The full InChI is InChI=1S/C29H25F7N2O5.2H2S/c1-41-22-12-16(4-9-21(22)43-18-7-8-18)20(39)10-11-27(40,29(34,35)36)23-13-19-25(42-14-26(19,37)28(31,32)33)24(38-23)15-2-5-17(30)6-3-15;;/h2-6,9,12-13,18,40H,7-8,10-11,14,37H2,1H3;2*1H2/t26-,27+;;/m1../s1.
What are the key properties of (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;sulfane?
(4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;sulfane has a molecular weight of 682.68 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;sulfane is sourced from PubChem (CID 158958986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).