6-chloro-3-ethyl-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine

C32H32ClN5O — CID 130181364

IUPAC6-chloro-3-ethyl-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine
SMILESCCc1c(CC2COC3C(C)CCC23)[nH]c2cc(Cl)c(-c3ccc(-c4ccc(-n5cncn5)cc4)cc3)nc12
InChIInChI=1S/C32H32ClN5O/c1-3-25-28(14-23-16-39-32-19(2)4-13-26(23)32)36-29-15-27(33)30(37-31(25)29)22-7-5-20(6-8-22)21-9-11-24(12-10-21)38-18-34-17-35-38/h5-12,15,17-19,23,26,32,36H,3-4,13-14,16H2,1-2H3
InChIKeyMKOKIAFULJXPRT-UHFFFAOYSA-N
MW538.10 g/mol
LogP7.30
Rot. Bonds6

About 6-chloro-3-ethyl-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine

6-chloro-3-ethyl-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine (PubChem CID 130181364) has the molecular formula C32H32ClN5O and a molecular weight of 538.10 g/mol. Its IUPAC name is 6-chloro-3-ethyl-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name6-chloro-3-ethyl-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine
PubChem CID130181364
Molecular FormulaC32H32ClN5O
Molecular Weight538.10 g/mol
Exact Mass537.23
IUPAC Name6-chloro-3-ethyl-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine
SMILESCCc1c(CC2COC3C(C)CCC23)[nH]c2cc(Cl)c(-c3ccc(-c4ccc(-n5cncn5)cc4)cc3)nc12
InChIInChI=1S/C32H32ClN5O/c1-3-25-28(14-23-16-39-32-19(2)4-13-26(23)32)36-29-15-27(33)30(37-31(25)29)22-7-5-20(6-8-22)21-9-11-24(12-10-21)38-18-34-17-35-38/h5-12,15,17-19,23,26,32,36H,3-4,13-14,16H2,1-2H3
InChIKeyMKOKIAFULJXPRT-UHFFFAOYSA-N
XLogP7.30
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.10
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-chloro-3-ethyl-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine with MolForge

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Related Compounds

6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
CID 145024199
(3aR,6aR)-6-[[6-chloro-3-cyclopropyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 166813337
(3aR,6R,6aR)-3-[[6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 90067364
4-[4-[6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-amine
CID 130181800
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(diethylamino)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118424631
6-[[6-chloro-5-[4-[4-(1-hydroxypropan-2-yloxy)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 166813384
(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
6-[[6-chloro-5-[4-(4-methylsulfinylphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144700397
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;acetylene;ethanol
CID 144579716
2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]phenyl]-1H-imidazo[4,5-b]pyridine
CID 118424597
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(6-ethyl-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118424697
2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
CID 118908928

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-ethyl-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 6-chloro-3-ethyl-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine (CID 130181364) is 6-chloro-3-ethyl-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 6-chloro-3-ethyl-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 6-chloro-3-ethyl-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine is CCc1c(CC2COC3C(C)CCC23)[nH]c2cc(Cl)c(-c3ccc(-c4ccc(-n5cncn5)cc4)cc3)nc12.
What is the InChIKey of 6-chloro-3-ethyl-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is MKOKIAFULJXPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN5O/c1-3-25-28(14-23-16-39-32-19(2)4-13-26(23)32)36-29-15-27(33)30(37-31(25)29)22-7-5-20(6-8-22)21-9-11-24(12-10-21)38-18-34-17-35-38/h5-12,15,17-19,23,26,32,36H,3-4,13-14,16H2,1-2H3.
What are the key properties of 6-chloro-3-ethyl-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine?
6-chloro-3-ethyl-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 538.10 g/mol, XLogP of 7.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-ethyl-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 130181364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).