1-[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]cyclopropane-1-carbonitrile

C22H19ClN4O3 — CID 138508854

About 1-[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]cyclopropane-1-carbonitrile

1-[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]cyclopropane-1-carbonitrile (PubChem CID 138508854) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is 1-[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]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[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]cyclopropane-1-carbonitrile
• PubChem CID: 138508854
• Molecular Formula: C22H19ClN4O3
• Molecular Weight: 422.87 g/mol
• Exact Mass: 422.11
• IUPAC Name: 1-[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]cyclopropane-1-carbonitrile
• SMILES: N#CC1(c2ccc(-c3nc4nc(OC5CO[C@@H]6CCO[C@H]56)[nH]c4cc3Cl)cc2)CC1
• InChI: InChI=1S/C22H19ClN4O3/c23-14-9-15-20(27-21(25-15)30-17-10-29-16-5-8-28-19(16)17)26-18(14)12-1-3-13(4-2-12)22(11-24)6-7-22/h1-4,9,16-17,19H,5-8,10H2,(H,25,26,27)/t16-,17?,19+/m1/s1
• InChIKey: RRFRRFCYRGKHOE-HHBDYARMSA-N
• XLogP: 3.77
• TPSA: 93.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.87
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[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]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[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]cyclopropane-1-carbonitrile (CID 138508854) is 1-[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]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[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]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[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]cyclopropane-1-carbonitrile is N#CC1(c2ccc(-c3nc4nc(OC5CO[C@@H]6CCO[C@H]56)[nH]c4cc3Cl)cc2)CC1.

What is the InChIKey of 1-[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]cyclopropane-1-carbonitrile?

The InChIKey is RRFRRFCYRGKHOE-HHBDYARMSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c23-14-9-15-20(27-21(25-15)30-17-10-29-16-5-8-28-19(16)17)26-18(14)12-1-3-13(4-2-12)22(11-24)6-7-22/h1-4,9,16-17,19H,5-8,10H2,(H,25,26,27)/t16-,17?,19+/m1/s1.

What are the key properties of 1-[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]cyclopropane-1-carbonitrile?

1-[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]cyclopropane-1-carbonitrile has a molecular weight of 422.87 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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]cyclopropane-1-carbonitrile is sourced from PubChem (CID 138508854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).