5-fluoro-3-[3-[2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1,2-dihydrobenzimidazol-2-yl]-N-(2-methoxy-4-pyridinyl)-2-[(3S)-3-methyl-4-(2-pyrrolo[2,3-c]pyridin-1-ylacetyl)piperazin-1-yl]benzamide

C56H59F2N13O6S — CID 87073217

IUPAC5-fluoro-3-[3-[2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1,2-dihydrobenzimidazol-2-yl]-N-(2-methoxy-4-pyridinyl)-2-[(3S)-3-methyl-4-(2-pyrrolo[2,3-c]pyridin-1-ylacetyl)piperazin-1-yl]benzamide
SMILESCOc1cc(NC(=O)c2cc(F)cc(C3Nc4ccccc4N3CC(=O)N3CCN(c4ccc(F)cc4-c4cnc(N5CCC(S(C)(=O)=O)CC5)nc4)CC3)c2N2CCN(C(=O)Cn3ccc4ccncc43)[C@@H](C)C2)ccn1
InChIInChI=1S/C56H59F2N13O6S/c1-36-33-69(24-25-70(36)52(73)34-68-17-12-37-10-15-59-32-49(37)68)53-44(27-40(58)28-45(53)55(74)63-41-11-16-60-50(29-41)77-2)54-64-46-6-4-5-7-48(46)71(54)35-51(72)66-22-20-65(21-23-66)47-9-8-39(57)26-43(47)38-30-61-56(62-31-38)67-18-13-42(14-19-67)78(3,75)76/h4-12,15-17,26-32,36,42,54,64H,13-14,18-25,33-35H2,1-3H3,(H,60,63,74)/t36-,54?/m0/s1
InChIKeyPZYURTROTCODPK-DANPGRJLSA-N
MW1080.24 g/mol
LogP6.46
Rot. Bonds13

About 5-fluoro-3-[3-[2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1,2-dihydrobenzimidazol-2-yl]-N-(2-methoxy-4-pyridinyl)-2-[(3S)-3-methyl-4-(2-pyrrolo[2,3-c]pyridin-1-ylacetyl)piperazin-1-yl]benzamide

5-fluoro-3-[3-[2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1,2-dihydrobenzimidazol-2-yl]-N-(2-methoxy-4-pyridinyl)-2-[(3S)-3-methyl-4-(2-pyrrolo[2,3-c]pyridin-1-ylacetyl)piperazin-1-yl]benzamide (PubChem CID 87073217) has the molecular formula C56H59F2N13O6S and a molecular weight of 1080.24 g/mol. Its IUPAC name is 5-fluoro-3-[3-[2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1,2-dihydrobenzimidazol-2-yl]-N-(2-methoxy-4-pyridinyl)-2-[(3S)-3-methyl-4-(2-pyrrolo[2,3-c]pyridin-1-ylacetyl)piperazin-1-yl]benzamide.

Molecular Properties

Compound Name5-fluoro-3-[3-[2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1,2-dihydrobenzimidazol-2-yl]-N-(2-methoxy-4-pyridinyl)-2-[(3S)-3-methyl-4-(2-pyrrolo[2,3-c]pyridin-1-ylacetyl)piperazin-1-yl]benzamide
PubChem CID87073217
Molecular FormulaC56H59F2N13O6S
Molecular Weight1080.24 g/mol
Exact Mass1079.44
IUPAC Name5-fluoro-3-[3-[2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1,2-dihydrobenzimidazol-2-yl]-N-(2-methoxy-4-pyridinyl)-2-[(3S)-3-methyl-4-(2-pyrrolo[2,3-c]pyridin-1-ylacetyl)piperazin-1-yl]benzamide
SMILESCOc1cc(NC(=O)c2cc(F)cc(C3Nc4ccccc4N3CC(=O)N3CCN(c4ccc(F)cc4-c4cnc(N5CCC(S(C)(=O)=O)CC5)nc4)CC3)c2N2CCN(C(=O)Cn3ccc4ccncc43)[C@@H](C)C2)ccn1
InChIInChI=1S/C56H59F2N13O6S/c1-36-33-69(24-25-70(36)52(73)34-68-17-12-37-10-15-59-32-49(37)68)53-44(27-40(58)28-45(53)55(74)63-41-11-16-60-50(29-41)77-2)54-64-46-6-4-5-7-48(46)71(54)35-51(72)66-22-20-65(21-23-66)47-9-8-39(57)26-43(47)38-30-61-56(62-31-38)67-18-13-42(14-19-67)78(3,75)76/h4-12,15-17,26-32,36,42,54,64H,13-14,18-25,33-35H2,1-3H3,(H,60,63,74)/t36-,54?/m0/s1
InChIKeyPZYURTROTCODPK-DANPGRJLSA-N
XLogP6.46
TPSA194.57 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.24
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 5-fluoro-3-[3-[2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1,2-dihydrobenzimidazol-2-yl]-N-(2-methoxy-4-pyridinyl)-2-[(3S)-3-methyl-4-(2-pyrrolo[2,3-c]pyridin-1-ylacetyl)piperazin-1-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[3-[2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1,2-dihydrobenzimidazol-2-yl]-N-(2-methoxy-4-pyridinyl)-2-[(3S)-3-methyl-4-(2-pyrrolo[2,3-c]pyridin-1-ylacetyl)piperazin-1-yl]benzamide?
The IUPAC name of 5-fluoro-3-[3-[2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1,2-dihydrobenzimidazol-2-yl]-N-(2-methoxy-4-pyridinyl)-2-[(3S)-3-methyl-4-(2-pyrrolo[2,3-c]pyridin-1-ylacetyl)piperazin-1-yl]benzamide (CID 87073217) is 5-fluoro-3-[3-[2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1,2-dihydrobenzimidazol-2-yl]-N-(2-methoxy-4-pyridinyl)-2-[(3S)-3-methyl-4-(2-pyrrolo[2,3-c]pyridin-1-ylacetyl)piperazin-1-yl]benzamide.
What is the SMILES notation for 5-fluoro-3-[3-[2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1,2-dihydrobenzimidazol-2-yl]-N-(2-methoxy-4-pyridinyl)-2-[(3S)-3-methyl-4-(2-pyrrolo[2,3-c]pyridin-1-ylacetyl)piperazin-1-yl]benzamide?
The canonical SMILES for 5-fluoro-3-[3-[2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1,2-dihydrobenzimidazol-2-yl]-N-(2-methoxy-4-pyridinyl)-2-[(3S)-3-methyl-4-(2-pyrrolo[2,3-c]pyridin-1-ylacetyl)piperazin-1-yl]benzamide is COc1cc(NC(=O)c2cc(F)cc(C3Nc4ccccc4N3CC(=O)N3CCN(c4ccc(F)cc4-c4cnc(N5CCC(S(C)(=O)=O)CC5)nc4)CC3)c2N2CCN(C(=O)Cn3ccc4ccncc43)[C@@H](C)C2)ccn1.
What is the InChIKey of 5-fluoro-3-[3-[2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1,2-dihydrobenzimidazol-2-yl]-N-(2-methoxy-4-pyridinyl)-2-[(3S)-3-methyl-4-(2-pyrrolo[2,3-c]pyridin-1-ylacetyl)piperazin-1-yl]benzamide?
The InChIKey is PZYURTROTCODPK-DANPGRJLSA-N. The full InChI is InChI=1S/C56H59F2N13O6S/c1-36-33-69(24-25-70(36)52(73)34-68-17-12-37-10-15-59-32-49(37)68)53-44(27-40(58)28-45(53)55(74)63-41-11-16-60-50(29-41)77-2)54-64-46-6-4-5-7-48(46)71(54)35-51(72)66-22-20-65(21-23-66)47-9-8-39(57)26-43(47)38-30-61-56(62-31-38)67-18-13-42(14-19-67)78(3,75)76/h4-12,15-17,26-32,36,42,54,64H,13-14,18-25,33-35H2,1-3H3,(H,60,63,74)/t36-,54?/m0/s1.
What are the key properties of 5-fluoro-3-[3-[2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1,2-dihydrobenzimidazol-2-yl]-N-(2-methoxy-4-pyridinyl)-2-[(3S)-3-methyl-4-(2-pyrrolo[2,3-c]pyridin-1-ylacetyl)piperazin-1-yl]benzamide?
5-fluoro-3-[3-[2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1,2-dihydrobenzimidazol-2-yl]-N-(2-methoxy-4-pyridinyl)-2-[(3S)-3-methyl-4-(2-pyrrolo[2,3-c]pyridin-1-ylacetyl)piperazin-1-yl]benzamide has a molecular weight of 1080.24 g/mol, XLogP of 6.46, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[3-[2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1,2-dihydrobenzimidazol-2-yl]-N-(2-methoxy-4-pyridinyl)-2-[(3S)-3-methyl-4-(2-pyrrolo[2,3-c]pyridin-1-ylacetyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 87073217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).