ethyl N-[6-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-[4-(3-fluoro-2-pyridinyl)-6-(5-morpholin-4-yl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-methylurea

C48H47F3N14O4 — CID 159542543

IUPACethyl N-[6-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-[4-(3-fluoro-2-pyridinyl)-6-(5-morpholin-4-yl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-methylurea
SMILESCCOC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc(CN4CCC(F)(F)CC4)nc3)cc2[nH]1.CNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cncc(N4CCOCC4)c3)cc2[nH]1
InChIInChI=1S/C25H25F2N7O2.C23H22FN7O2/c1-2-36-24(35)33-23-31-20-13-17(12-19(21(20)32-23)22-28-8-3-9-29-22)16-4-5-18(30-14-16)15-34-10-6-25(26,27)7-11-34;1-25-23(32)30-22-28-19-11-14(10-17(21(19)29-22)20-18(24)3-2-4-27-20)15-9-16(13-26-12-15)31-5-7-33-8-6-31/h3-5,8-9,12-14H,2,6-7,10-11,15H2,1H3,(H2,31,32,33,35);2-4,9-13H,5-8H2,1H3,(H3,25,28,29,30,32)
InChIKeyMEJZPHBYDBCYSO-UHFFFAOYSA-N
MW940.99 g/mol
LogP8.30
Rot. Bonds10

About ethyl N-[6-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-[4-(3-fluoro-2-pyridinyl)-6-(5-morpholin-4-yl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-methylurea

ethyl N-[6-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-[4-(3-fluoro-2-pyridinyl)-6-(5-morpholin-4-yl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-methylurea (PubChem CID 159542543) has the molecular formula C48H47F3N14O4 and a molecular weight of 940.99 g/mol. Its IUPAC name is ethyl N-[6-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-[4-(3-fluoro-2-pyridinyl)-6-(5-morpholin-4-yl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-methylurea.

Molecular Properties

Compound Nameethyl N-[6-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-[4-(3-fluoro-2-pyridinyl)-6-(5-morpholin-4-yl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-methylurea
PubChem CID159542543
Molecular FormulaC48H47F3N14O4
Molecular Weight940.99 g/mol
Exact Mass940.39
IUPAC Nameethyl N-[6-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-[4-(3-fluoro-2-pyridinyl)-6-(5-morpholin-4-yl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-methylurea
SMILESCCOC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc(CN4CCC(F)(F)CC4)nc3)cc2[nH]1.CNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cncc(N4CCOCC4)c3)cc2[nH]1
InChIInChI=1S/C25H25F2N7O2.C23H22FN7O2/c1-2-36-24(35)33-23-31-20-13-17(12-19(21(20)32-23)22-28-8-3-9-29-22)16-4-5-18(30-14-16)15-34-10-6-25(26,27)7-11-34;1-25-23(32)30-22-28-19-11-14(10-17(21(19)29-22)20-18(24)3-2-4-27-20)15-9-16(13-26-12-15)31-5-7-33-8-6-31/h3-5,8-9,12-14H,2,6-7,10-11,15H2,1H3,(H2,31,32,33,35);2-4,9-13H,5-8H2,1H3,(H3,25,28,29,30,32)
InChIKeyMEJZPHBYDBCYSO-UHFFFAOYSA-N
XLogP8.30
TPSA216.98 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.99
LogP ≤ 58.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze ethyl N-[6-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-[4-(3-fluoro-2-pyridinyl)-6-(5-morpholin-4-yl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-methylurea with MolForge

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Launch Full Analysis

Related Compounds

1-Ethyl-3-[5-(5-Fluoropyridin-3-Yl)-7-(Pyrimidin-2-Yl)-1h-Benzimidazol-2-Yl]urea
CID 11494578
4-[4-(3H-benzimidazol-5-yl)-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine
CID 24890272
3-(6-methyl-1H-benzimidazol-2-yl)-5-[3-(2-morpholin-4-ylethyl)phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 44525313
8-(6-Fluoro-1H-indol-4-yl)-2-((S)-3-methyl-morpholin-4-yl)-6-((R)-3-methyl-morpholin-4-yl)-9H-purine
CID 71522968
US10202370, Example 028
CID 90466231
US10894784, Example 134.02
CID 129245377
US10894784, Example 193.01
CID 129245457
US10894784, Example 94.01
CID 129246075
US10894784, Example 118.03
CID 129261375
US10894784, Example 174.01
CID 129261784
US10894784, Example 118.04
CID 129261801
US10894784, Example 146.01
CID 129261913

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-[4-(3-fluoro-2-pyridinyl)-6-(5-morpholin-4-yl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-methylurea?
The IUPAC name of ethyl N-[6-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-[4-(3-fluoro-2-pyridinyl)-6-(5-morpholin-4-yl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-methylurea (CID 159542543) is ethyl N-[6-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-[4-(3-fluoro-2-pyridinyl)-6-(5-morpholin-4-yl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-methylurea.
What is the SMILES notation for ethyl N-[6-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-[4-(3-fluoro-2-pyridinyl)-6-(5-morpholin-4-yl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-methylurea?
The canonical SMILES for ethyl N-[6-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-[4-(3-fluoro-2-pyridinyl)-6-(5-morpholin-4-yl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-methylurea is CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc(CN4CCC(F)(F)CC4)nc3)cc2[nH]1.CNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cncc(N4CCOCC4)c3)cc2[nH]1.
What is the InChIKey of ethyl N-[6-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-[4-(3-fluoro-2-pyridinyl)-6-(5-morpholin-4-yl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-methylurea?
The InChIKey is MEJZPHBYDBCYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7O2.C23H22FN7O2/c1-2-36-24(35)33-23-31-20-13-17(12-19(21(20)32-23)22-28-8-3-9-29-22)16-4-5-18(30-14-16)15-34-10-6-25(26,27)7-11-34;1-25-23(32)30-22-28-19-11-14(10-17(21(19)29-22)20-18(24)3-2-4-27-20)15-9-16(13-26-12-15)31-5-7-33-8-6-31/h3-5,8-9,12-14H,2,6-7,10-11,15H2,1H3,(H2,31,32,33,35);2-4,9-13H,5-8H2,1H3,(H3,25,28,29,30,32).
What are the key properties of ethyl N-[6-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-[4-(3-fluoro-2-pyridinyl)-6-(5-morpholin-4-yl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-methylurea?
ethyl N-[6-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-[4-(3-fluoro-2-pyridinyl)-6-(5-morpholin-4-yl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-methylurea has a molecular weight of 940.99 g/mol, XLogP of 8.30, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-[4-(3-fluoro-2-pyridinyl)-6-(5-morpholin-4-yl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-methylurea is sourced from PubChem (CID 159542543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).