8-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methyl-2-methylidene-1-oxa-3,8-diazaspiro[4.5]decane;2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;N-[ethyl(dihydroxy)-λ4-sulfanyl]-1-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-amine;1-[4-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylpropan-2-ol

C83H99Cl2F2N19O8S3 — CID 159079974

About 8-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methyl-2-methylidene-1-oxa-3,8-diazaspiro[4.5]decane;2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;N-[ethyl(dihydroxy)-λ4-sulfanyl]-1-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-amine;1-[4-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylpropan-2-ol

8-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methyl-2-methylidene-1-oxa-3,8-diazaspiro[4.5]decane;2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;N-[ethyl(dihydroxy)-λ4-sulfanyl]-1-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-amine;1-[4-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylpropan-2-ol (PubChem CID 159079974) has the molecular formula C83H99Cl2F2N19O8S3 and a molecular weight of 1695.93 g/mol. Its IUPAC name is 8-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methyl-2-methylidene-1-oxa-3,8-diazaspiro[4.5]decane;2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;N-[ethyl(dihydroxy)-λ4-sulfanyl]-1-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-amine;1-[4-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 8-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methyl-2-methylidene-1-oxa-3,8-diazaspiro[4.5]decane;2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;N-[ethyl(dihydroxy)-λ4-sulfanyl]-1-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-amine;1-[4-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylpropan-2-ol
• PubChem CID: 159079974
• Molecular Formula: C83H99Cl2F2N19O8S3
• Molecular Weight: 1695.93 g/mol
• Exact Mass: 1693.64
• IUPAC Name: 8-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methyl-2-methylidene-1-oxa-3,8-diazaspiro[4.5]decane;2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;N-[ethyl(dihydroxy)-λ4-sulfanyl]-1-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-amine;1-[4-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylpropan-2-ol
• SMILES: C=C1OC2(CCN(c3cc(-c4nc5ccccc5n4C)c(Cl)cn3)CC2)CN1C.CCS(O)(O)NC1CCN(c2cc(-c3nc4ccccc4n3C)c(F)cn2)CC1.Cn1c(-c2cc(N3CCC(CS(C)(=O)=O)CC3)ncc2Cl)nc2ccccc21.Cn1c(-c2cc(N3CCN(S(=O)(=O)CC(C)(C)O)CC3)ncc2F)nc2ccccc21
• InChI: InChI=1S/C22H24ClN5O.C21H26FN5O3S.C20H23ClN4O2S.C20H26FN5O2S/c1-15-26(2)14-22(29-15)8-10-28(11-9-22)20-12-16(17(23)13-24-20)21-25-18-6-4-5-7-19(18)27(21)3;1-21(2,28)14-31(29,30)27-10-8-26(9-11-27)19-12-15(16(22)13-23-19)20-24-17-6-4-5-7-18(17)25(20)3;1-24-18-6-4-3-5-17(18)23-20(24)15-11-19(22-12-16(15)21)25-9-7-14(8-10-25)13-28(2,26)27;1-3-29(27,28)24-14-8-10-26(11-9-14)19-12-15(16(21)13-22-19)20-23-17-6-4-5-7-18(17)25(20)2/h4-7,12-13H,1,8-11,14H2,2-3H3;4-7,12-13,28H,8-11,14H2,1-3H3;3-6,11-12,14H,7-10,13H2,1-2H3;4-7,12-14,24,27-28H,3,8-11H2,1-2H3
• InChIKey: KASQSGYPFZLOHT-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 292.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1695.93
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 8-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methyl-2-methylidene-1-oxa-3,8-diazaspiro[4.5]decane;2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;N-[ethyl(dihydroxy)-λ4-sulfanyl]-1-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-amine;1-[4-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylpropan-2-ol?

The IUPAC name of 8-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methyl-2-methylidene-1-oxa-3,8-diazaspiro[4.5]decane;2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;N-[ethyl(dihydroxy)-λ4-sulfanyl]-1-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-amine;1-[4-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylpropan-2-ol (CID 159079974) is 8-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methyl-2-methylidene-1-oxa-3,8-diazaspiro[4.5]decane;2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;N-[ethyl(dihydroxy)-λ4-sulfanyl]-1-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-amine;1-[4-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylpropan-2-ol.

What is the SMILES notation for 8-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methyl-2-methylidene-1-oxa-3,8-diazaspiro[4.5]decane;2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;N-[ethyl(dihydroxy)-λ4-sulfanyl]-1-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-amine;1-[4-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylpropan-2-ol?

The canonical SMILES for 8-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methyl-2-methylidene-1-oxa-3,8-diazaspiro[4.5]decane;2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;N-[ethyl(dihydroxy)-λ4-sulfanyl]-1-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-amine;1-[4-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylpropan-2-ol is C=C1OC2(CCN(c3cc(-c4nc5ccccc5n4C)c(Cl)cn3)CC2)CN1C.CCS(O)(O)NC1CCN(c2cc(-c3nc4ccccc4n3C)c(F)cn2)CC1.Cn1c(-c2cc(N3CCC(CS(C)(=O)=O)CC3)ncc2Cl)nc2ccccc21.Cn1c(-c2cc(N3CCN(S(=O)(=O)CC(C)(C)O)CC3)ncc2F)nc2ccccc21.

What is the InChIKey of 8-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methyl-2-methylidene-1-oxa-3,8-diazaspiro[4.5]decane;2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;N-[ethyl(dihydroxy)-λ4-sulfanyl]-1-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-amine;1-[4-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylpropan-2-ol?

The InChIKey is KASQSGYPFZLOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O.C21H26FN5O3S.C20H23ClN4O2S.C20H26FN5O2S/c1-15-26(2)14-22(29-15)8-10-28(11-9-22)20-12-16(17(23)13-24-20)21-25-18-6-4-5-7-19(18)27(21)3;1-21(2,28)14-31(29,30)27-10-8-26(9-11-27)19-12-15(16(22)13-23-19)20-24-17-6-4-5-7-18(17)25(20)3;1-24-18-6-4-3-5-17(18)23-20(24)15-11-19(22-12-16(15)21)25-9-7-14(8-10-25)13-28(2,26)27;1-3-29(27,28)24-14-8-10-26(11-9-14)19-12-15(16(21)13-22-19)20-23-17-6-4-5-7-18(17)25(20)2/h4-7,12-13H,1,8-11,14H2,2-3H3;4-7,12-13,28H,8-11,14H2,1-3H3;3-6,11-12,14H,7-10,13H2,1-2H3;4-7,12-14,24,27-28H,3,8-11H2,1-2H3.

What are the key properties of 8-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methyl-2-methylidene-1-oxa-3,8-diazaspiro[4.5]decane;2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;N-[ethyl(dihydroxy)-λ4-sulfanyl]-1-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-amine;1-[4-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylpropan-2-ol?

8-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methyl-2-methylidene-1-oxa-3,8-diazaspiro[4.5]decane;2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;N-[ethyl(dihydroxy)-λ4-sulfanyl]-1-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-amine;1-[4-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylpropan-2-ol has a molecular weight of 1695.93 g/mol, XLogP of 13.63, 16 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methyl-2-methylidene-1-oxa-3,8-diazaspiro[4.5]decane;2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;N-[ethyl(dihydroxy)-λ4-sulfanyl]-1-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-amine;1-[4-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylpropan-2-ol is sourced from PubChem (CID 159079974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).