CID 118908521

C22H20ClF2N2O4P — CID 118908521

IUPAC—
SMILESC=P1=C2[C@H](Oc3[nH]c4cc(Cl)c(OCc5c(F)cccc5F)nc4c3C)CO[C@@H]2[C@H](O)C1
InChIInChI=1S/C22H20ClF2N2O4P/c1-10-18-15(26-21(10)31-17-8-29-19-16(28)9-32(2)20(17)19)6-12(23)22(27-18)30-7-11-13(24)4-3-5-14(11)25/h3-6,16-17,19,26,28H,2,7-9H2,1H3/t16-,17-,19-/m1/s1
InChIKeyDJHJVQXJRAQBSI-ZHALLVOQSA-N
MW480.84 g/mol
LogP3.99
Rot. Bonds5

About CID 118908521

CID 118908521 (PubChem CID 118908521) has the molecular formula C22H20ClF2N2O4P and a molecular weight of 480.84 g/mol.

Molecular Properties

Compound NameCID 118908521
PubChem CID118908521
Molecular FormulaC22H20ClF2N2O4P
Molecular Weight480.84 g/mol
Exact Mass480.08
IUPAC Name—
SMILESC=P1=C2[C@H](Oc3[nH]c4cc(Cl)c(OCc5c(F)cccc5F)nc4c3C)CO[C@@H]2[C@H](O)C1
InChIInChI=1S/C22H20ClF2N2O4P/c1-10-18-15(26-21(10)31-17-8-29-19-16(28)9-32(2)20(17)19)6-12(23)22(27-18)30-7-11-13(24)4-3-5-14(11)25/h3-6,16-17,19,26,28H,2,7-9H2,1H3/t16-,17-,19-/m1/s1
InChIKeyDJHJVQXJRAQBSI-ZHALLVOQSA-N
XLogP3.99
TPSA76.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.84
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3R,3aR,6R,6aR)-6-[[6-fluoro-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 90435196
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 90435211
(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 90435060
(3R,3aR,6R,6aR)-6-[[6-chloro-3-fluoro-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 90435170
(3R,3aR,6R,6aR)-6-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118243496
(3R,3aR,6R,6aR)-6-[[5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118243541
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118243542
2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
CID 118243553
(3R,3aR,6R,6aR)-6-((5-([1,1'-biphenyl]-4-yl)-6-chloro-3-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-vl)oxy)hexahydrofuro[3,2-b]furan-3-ol
CID 118623036
(3R,3aR,6R,6aR)-6-[[5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118908500
2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
CID 118908502
(3R,3aR,6R,6aR)-6-[[3,6-dichloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118908510

Frequently Asked Questions

What is the IUPAC name of CID 118908521?
The IUPAC name of CID 118908521 (CID 118908521) is not available.
What is the SMILES notation for CID 118908521?
The canonical SMILES for CID 118908521 is C=P1=C2[C@H](Oc3[nH]c4cc(Cl)c(OCc5c(F)cccc5F)nc4c3C)CO[C@@H]2[C@H](O)C1.
What is the InChIKey of CID 118908521?
The InChIKey is DJHJVQXJRAQBSI-ZHALLVOQSA-N. The full InChI is InChI=1S/C22H20ClF2N2O4P/c1-10-18-15(26-21(10)31-17-8-29-19-16(28)9-32(2)20(17)19)6-12(23)22(27-18)30-7-11-13(24)4-3-5-14(11)25/h3-6,16-17,19,26,28H,2,7-9H2,1H3/t16-,17-,19-/m1/s1.
What are the key properties of CID 118908521?
CID 118908521 has a molecular weight of 480.84 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118908521 is sourced from PubChem (CID 118908521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).