(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C24H24ClF2N5O4 — CID 130391301

IUPAC(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(NCc3c(F)cc(C4=CCNCC4)cc3F)c(Cl)cc2[nH]1
InChIInChI=1S/C24H24ClF2N5O4/c25-14-7-17-23(32-24(30-17)36-19-10-35-20-18(33)9-34-21(19)20)31-22(14)29-8-13-15(26)5-12(6-16(13)27)11-1-3-28-4-2-11/h1,5-7,18-21,28,33H,2-4,8-10H2,(H2,29,30,31,32)/t18-,19-,20-,21-/m1/s1
InChIKeyNDMNRMXCNKXDJX-XRXFAXGQSA-N
MW519.94 g/mol
LogP2.78
Rot. Bonds6

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 130391301) has the molecular formula C24H24ClF2N5O4 and a molecular weight of 519.94 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

Compound Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID130391301
Molecular FormulaC24H24ClF2N5O4
Molecular Weight519.94 g/mol
Exact Mass519.15
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(NCc3c(F)cc(C4=CCNCC4)cc3F)c(Cl)cc2[nH]1
InChIInChI=1S/C24H24ClF2N5O4/c25-14-7-17-23(32-24(30-17)36-19-10-35-20-18(33)9-34-21(19)20)31-22(14)29-8-13-15(26)5-12(6-16(13)27)11-1-3-28-4-2-11/h1,5-7,18-21,28,33H,2-4,8-10H2,(H2,29,30,31,32)/t18-,19-,20-,21-/m1/s1
InChIKeyNDMNRMXCNKXDJX-XRXFAXGQSA-N
XLogP2.78
TPSA113.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.94
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 130391301) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.
What is the SMILES notation for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The canonical SMILES for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(NCc3c(F)cc(C4=CCNCC4)cc3F)c(Cl)cc2[nH]1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The InChIKey is NDMNRMXCNKXDJX-XRXFAXGQSA-N. The full InChI is InChI=1S/C24H24ClF2N5O4/c25-14-7-17-23(32-24(30-17)36-19-10-35-20-18(33)9-34-21(19)20)31-22(14)29-8-13-15(26)5-12(6-16(13)27)11-1-3-28-4-2-11/h1,5-7,18-21,28,33H,2-4,8-10H2,(H2,29,30,31,32)/t18-,19-,20-,21-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 519.94 g/mol, XLogP of 2.78, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 130391301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).