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

C27H25ClN6O3 — CID 138508874

IUPAC2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(1,2-dihydrotriazol-3-ylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine
SMILESClc1cc2[nH]c(OC3CO[C@@H]4CCO[C@H]34)nc2nc1-c1ccc(-c2ccc(CN3C=CNN3)cc2)cc1
InChIInChI=1S/C27H25ClN6O3/c28-20-13-21-26(32-27(30-21)37-23-15-36-22-9-12-35-25(22)23)31-24(20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)14-34-11-10-29-33-34/h1-8,10-11,13,22-23,25,29,33H,9,12,14-15H2,(H,30,31,32)/t22-,23?,25+/m1/s1
InChIKeyZNPNCEWBSQWFHK-XOTJBQCQSA-N
MW516.99 g/mol
LogP4.18
Rot. Bonds6

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

2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(1,2-dihydrotriazol-3-ylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine (PubChem CID 138508874) has the molecular formula C27H25ClN6O3 and a molecular weight of 516.99 g/mol. Its IUPAC name is 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(1,2-dihydrotriazol-3-ylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(1,2-dihydrotriazol-3-ylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine
PubChem CID138508874
Molecular FormulaC27H25ClN6O3
Molecular Weight516.99 g/mol
Exact Mass516.17
IUPAC Name2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(1,2-dihydrotriazol-3-ylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine
SMILESClc1cc2[nH]c(OC3CO[C@@H]4CCO[C@H]34)nc2nc1-c1ccc(-c2ccc(CN3C=CNN3)cc2)cc1
InChIInChI=1S/C27H25ClN6O3/c28-20-13-21-26(32-27(30-21)37-23-15-36-22-9-12-35-25(22)23)31-24(20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)14-34-11-10-29-33-34/h1-8,10-11,13,22-23,25,29,33H,9,12,14-15H2,(H,30,31,32)/t22-,23?,25+/m1/s1
InChIKeyZNPNCEWBSQWFHK-XOTJBQCQSA-N
XLogP4.18
TPSA96.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.99
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-5-[4-(2H-tetrazol-5-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridine
CID 123375901
2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-pyridin-4-yl-1H-imidazo[4,5-b]pyridine
CID 90067478
4-[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]phenyl]butanoic acid
CID 138508786
2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-5-[4-(3-fluorophenyl)phenyl]-1H-imidazo[4,5-b]pyridine
CID 123868371
2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-4-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine
CID 138508909
5-[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]phenyl]-1-methylimidazol-2-amine
CID 138508652
1-[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]phenyl]-1,2,4-triazole-3,5-diamine
CID 138508765
2-[[(3aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]-1H-imidazo[4,5-b]pyridine
CID 138508701
3-[4-[4-[2-[[(3aR,6R,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]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136625855
2-[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]phenyl]-4H-1,2,4-triazol-3-one
CID 138508757
2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridine
CID 138509005
4-[2-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenoxy]ethyl]morpholine
CID 123839699

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(1,2-dihydrotriazol-3-ylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(1,2-dihydrotriazol-3-ylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine (CID 138508874) is 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(1,2-dihydrotriazol-3-ylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(1,2-dihydrotriazol-3-ylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(1,2-dihydrotriazol-3-ylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine is Clc1cc2[nH]c(OC3CO[C@@H]4CCO[C@H]34)nc2nc1-c1ccc(-c2ccc(CN3C=CNN3)cc2)cc1.
What is the InChIKey of 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(1,2-dihydrotriazol-3-ylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine?
The InChIKey is ZNPNCEWBSQWFHK-XOTJBQCQSA-N. The full InChI is InChI=1S/C27H25ClN6O3/c28-20-13-21-26(32-27(30-21)37-23-15-36-22-9-12-35-25(22)23)31-24(20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)14-34-11-10-29-33-34/h1-8,10-11,13,22-23,25,29,33H,9,12,14-15H2,(H,30,31,32)/t22-,23?,25+/m1/s1.
What are the key properties of 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(1,2-dihydrotriazol-3-ylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine?
2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(1,2-dihydrotriazol-3-ylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine has a molecular weight of 516.99 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(1,2-dihydrotriazol-3-ylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 138508874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).