4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohex-3-en-1-amine

C26H30FN3O3S — CID 137383191

IUPAC4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohex-3-en-1-amine
SMILESCSNC1CC=C(C2=CCC(c3nc4cc(OC5CO[C@@H]6CCO[C@H]56)[nH]c4cc3F)C=C2)CC1
InChIInChI=1S/C26H30FN3O3S/c1-34-30-18-8-6-16(7-9-18)15-2-4-17(5-3-15)25-19(27)12-20-21(29-25)13-24(28-20)33-23-14-32-22-10-11-31-26(22)23/h2-4,6,12-13,17-18,22-23,26,28,30H,5,7-11,14H2,1H3/t17?,18?,22-,23?,26+/m1/s1
InChIKeySKYNSYGRWCCZPZ-MFZCTSDKSA-N
MW483.61 g/mol
LogP4.95
Rot. Bonds6

About 4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohex-3-en-1-amine

4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohex-3-en-1-amine (PubChem CID 137383191) has the molecular formula C26H30FN3O3S and a molecular weight of 483.61 g/mol. Its IUPAC name is 4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohex-3-en-1-amine.

Molecular Properties

Compound Name4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohex-3-en-1-amine
PubChem CID137383191
Molecular FormulaC26H30FN3O3S
Molecular Weight483.61 g/mol
Exact Mass483.20
IUPAC Name4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohex-3-en-1-amine
SMILESCSNC1CC=C(C2=CCC(c3nc4cc(OC5CO[C@@H]6CCO[C@H]56)[nH]c4cc3F)C=C2)CC1
InChIInChI=1S/C26H30FN3O3S/c1-34-30-18-8-6-16(7-9-18)15-2-4-17(5-3-15)25-19(27)12-20-21(29-25)13-24(28-20)33-23-14-32-22-10-11-31-26(22)23/h2-4,6,12-13,17-18,22-23,26,28,30H,5,7-11,14H2,1H3/t17?,18?,22-,23?,26+/m1/s1
InChIKeySKYNSYGRWCCZPZ-MFZCTSDKSA-N
XLogP4.95
TPSA68.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohex-3-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,6aR)-6-[[6-chloro-5-[4-[4-(methylsulfanylamino)cyclohexen-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 165117307
1-[3-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,5-dien-1-yl]phenoxy]pyrrolidin-1-yl]ethanone
CID 130378424
(3S,6R,6aS)-6-[[6-chloro-5-[4-[4-(methylsulfanylamino)cyclohexen-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol
CID 144691071
(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-(methylsulfanylamino)cyclohexyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 130378330
N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]methanesulfonamide
CID 118245616
ethyl N-[3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,3-dien-1-yl]cyclobutyl]carbamate
CID 130378328
methyl 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexyl]acetate
CID 157353610
(3R,3aR,6R,6aR)-6-[[5-[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluoro-6-methoxyphenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118908750
1-[4-[2-[[(6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]pyrrolidin-3-ol
CID 145024049
methyl N-[2-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-1,2-dihydropyridin-5-yl]carbamate
CID 118908856
(3R,4S,6R)-6-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]oxane-3,4-diol
CID 118908657
6-[[6-chloro-5-(4-phenylcyclohexa-2,4-dien-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 123637113

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohex-3-en-1-amine?
The IUPAC name of 4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohex-3-en-1-amine (CID 137383191) is 4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohex-3-en-1-amine.
What is the SMILES notation for 4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohex-3-en-1-amine?
The canonical SMILES for 4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohex-3-en-1-amine is CSNC1CC=C(C2=CCC(c3nc4cc(OC5CO[C@@H]6CCO[C@H]56)[nH]c4cc3F)C=C2)CC1.
What is the InChIKey of 4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohex-3-en-1-amine?
The InChIKey is SKYNSYGRWCCZPZ-MFZCTSDKSA-N. The full InChI is InChI=1S/C26H30FN3O3S/c1-34-30-18-8-6-16(7-9-18)15-2-4-17(5-3-15)25-19(27)12-20-21(29-25)13-24(28-20)33-23-14-32-22-10-11-31-26(22)23/h2-4,6,12-13,17-18,22-23,26,28,30H,5,7-11,14H2,1H3/t17?,18?,22-,23?,26+/m1/s1.
What are the key properties of 4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohex-3-en-1-amine?
4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohex-3-en-1-amine has a molecular weight of 483.61 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohex-3-en-1-amine is sourced from PubChem (CID 137383191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).