4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carbonitrile

C24H23ClN4O4 — CID 138508821

IUPAC4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carbonitrile
SMILESN#CC1(c2ccc(-c3nc4nc(OC5CO[C@@H]6CCO[C@H]56)[nH]c4cc3Cl)cc2)CCOCC1
InChIInChI=1S/C24H23ClN4O4/c25-16-11-17-22(29-23(27-17)33-19-12-32-18-5-8-31-21(18)19)28-20(16)14-1-3-15(4-2-14)24(13-26)6-9-30-10-7-24/h1-4,11,18-19,21H,5-10,12H2,(H,27,28,29)/t18-,19?,21+/m1/s1
InChIKeyCIDQVQBTFPFPGR-DRPMKMPGSA-N
MW466.93 g/mol
LogP3.79
Rot. Bonds4

About 4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carbonitrile

4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carbonitrile (PubChem CID 138508821) has the molecular formula C24H23ClN4O4 and a molecular weight of 466.93 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-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carbonitrile
PubChem CID138508821
Molecular FormulaC24H23ClN4O4
Molecular Weight466.93 g/mol
Exact Mass466.14
IUPAC Name4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carbonitrile
SMILESN#CC1(c2ccc(-c3nc4nc(OC5CO[C@@H]6CCO[C@H]56)[nH]c4cc3Cl)cc2)CCOCC1
InChIInChI=1S/C24H23ClN4O4/c25-16-11-17-22(29-23(27-17)33-19-12-32-18-5-8-31-21(18)19)28-20(16)14-1-3-15(4-2-14)24(13-26)6-9-30-10-7-24/h1-4,11,18-19,21H,5-10,12H2,(H,27,28,29)/t18-,19?,21+/m1/s1
InChIKeyCIDQVQBTFPFPGR-DRPMKMPGSA-N
XLogP3.79
TPSA102.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carbonitrile with MolForge

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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-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carbonitrile?
The IUPAC name of 4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carbonitrile (CID 138508821) is 4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carbonitrile.
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-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carbonitrile is N#CC1(c2ccc(-c3nc4nc(OC5CO[C@@H]6CCO[C@H]56)[nH]c4cc3Cl)cc2)CCOCC1.
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-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carbonitrile?
The InChIKey is CIDQVQBTFPFPGR-DRPMKMPGSA-N. The full InChI is InChI=1S/C24H23ClN4O4/c25-16-11-17-22(29-23(27-17)33-19-12-32-18-5-8-31-21(18)19)28-20(16)14-1-3-15(4-2-14)24(13-26)6-9-30-10-7-24/h1-4,11,18-19,21H,5-10,12H2,(H,27,28,29)/t18-,19?,21+/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-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carbonitrile?
4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carbonitrile has a molecular weight of 466.93 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carbonitrile is sourced from PubChem (CID 138508821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).