N-[4-[3-[[5-[[2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]phenyl]-2-methylpyrimidin-5-yl]-2,3-difluoro-4-methylbenzamide

C42H33ClF2N8O2 — CID 123874033

IUPACN-[4-[3-[[5-[[2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]phenyl]-2-methylpyrimidin-5-yl]-2,3-difluoro-4-methylbenzamide
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)Nc3cnc(Cc4cccc(-c5nc(C)ncc5NC(=O)c5ccc(C)c(F)c5F)c4)nc3-c3ccccc3)c2)n1
InChIInChI=1S/C42H33ClF2N8O2/c1-23-13-15-31(38(45)37(23)44)41(54)49-34-21-46-26(4)48-40(34)29-12-8-9-27(18-29)19-36-47-22-35(39(51-36)28-10-6-5-7-11-28)50-42(55)32-20-30(14-16-33(32)43)53-25(3)17-24(2)52-53/h5-18,20-22H,19H2,1-4H3,(H,49,54)(H,50,55)
InChIKeyNFJPMAPPPYJCFO-UHFFFAOYSA-N
MW755.23 g/mol
LogP9.05
Rot. Bonds9

About N-[4-[3-[[5-[[2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]phenyl]-2-methylpyrimidin-5-yl]-2,3-difluoro-4-methylbenzamide

N-[4-[3-[[5-[[2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]phenyl]-2-methylpyrimidin-5-yl]-2,3-difluoro-4-methylbenzamide (PubChem CID 123874033) has the molecular formula C42H33ClF2N8O2 and a molecular weight of 755.23 g/mol. Its IUPAC name is N-[4-[3-[[5-[[2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]phenyl]-2-methylpyrimidin-5-yl]-2,3-difluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[3-[[5-[[2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]phenyl]-2-methylpyrimidin-5-yl]-2,3-difluoro-4-methylbenzamide
PubChem CID123874033
Molecular FormulaC42H33ClF2N8O2
Molecular Weight755.23 g/mol
Exact Mass754.24
IUPAC NameN-[4-[3-[[5-[[2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]phenyl]-2-methylpyrimidin-5-yl]-2,3-difluoro-4-methylbenzamide
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)Nc3cnc(Cc4cccc(-c5nc(C)ncc5NC(=O)c5ccc(C)c(F)c5F)c4)nc3-c3ccccc3)c2)n1
InChIInChI=1S/C42H33ClF2N8O2/c1-23-13-15-31(38(45)37(23)44)41(54)49-34-21-46-26(4)48-40(34)29-12-8-9-27(18-29)19-36-47-22-35(39(51-36)28-10-6-5-7-11-28)50-42(55)32-20-30(14-16-33(32)43)53-25(3)17-24(2)52-53/h5-18,20-22H,19H2,1-4H3,(H,49,54)(H,50,55)
InChIKeyNFJPMAPPPYJCFO-UHFFFAOYSA-N
XLogP9.05
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.23
LogP ≤ 59.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[3-[[5-[[2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]phenyl]-2-methylpyrimidin-5-yl]-2,3-difluoro-4-methylbenzamide with MolForge

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Related Compounds

Pha-408
CID 22291652
N-(3-(3-(4-((4-methylpiperazin-1-yl)methyl)phenyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880106
4-chloro-N-(3-(2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46883711
8-[(5-Chloro-2-{4-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}isonicotinoyl)amino]-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 53322167
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methylpyrimidin-5-yl)benzamide
CID 118144359
3-chloro-N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]benzamide
CID 145506081
3-[[4-[4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzamide
CID 44448332
8-[[5-Chloro-2-[3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 53316873
8-(5-chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(3,4-difluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 53316874
8-(5-chloro-2-(4-((1,5-dimethyl-1H-pyrazol-4-yl)methyl)piperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 53318191
8-(5-chloro-2-(4-((1-ethyl-1H-pyrazol-4-yl)methyl)piperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 53318192
8-(5-chloro-2-(4-((1,3-dimethyl-1H-pyrazol-4-yl)methyl)piperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 53319542

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[5-[[2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]phenyl]-2-methylpyrimidin-5-yl]-2,3-difluoro-4-methylbenzamide?
The IUPAC name of N-[4-[3-[[5-[[2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]phenyl]-2-methylpyrimidin-5-yl]-2,3-difluoro-4-methylbenzamide (CID 123874033) is N-[4-[3-[[5-[[2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]phenyl]-2-methylpyrimidin-5-yl]-2,3-difluoro-4-methylbenzamide.
What is the SMILES notation for N-[4-[3-[[5-[[2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]phenyl]-2-methylpyrimidin-5-yl]-2,3-difluoro-4-methylbenzamide?
The canonical SMILES for N-[4-[3-[[5-[[2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]phenyl]-2-methylpyrimidin-5-yl]-2,3-difluoro-4-methylbenzamide is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)Nc3cnc(Cc4cccc(-c5nc(C)ncc5NC(=O)c5ccc(C)c(F)c5F)c4)nc3-c3ccccc3)c2)n1.
What is the InChIKey of N-[4-[3-[[5-[[2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]phenyl]-2-methylpyrimidin-5-yl]-2,3-difluoro-4-methylbenzamide?
The InChIKey is NFJPMAPPPYJCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33ClF2N8O2/c1-23-13-15-31(38(45)37(23)44)41(54)49-34-21-46-26(4)48-40(34)29-12-8-9-27(18-29)19-36-47-22-35(39(51-36)28-10-6-5-7-11-28)50-42(55)32-20-30(14-16-33(32)43)53-25(3)17-24(2)52-53/h5-18,20-22H,19H2,1-4H3,(H,49,54)(H,50,55).
What are the key properties of N-[4-[3-[[5-[[2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]phenyl]-2-methylpyrimidin-5-yl]-2,3-difluoro-4-methylbenzamide?
N-[4-[3-[[5-[[2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]phenyl]-2-methylpyrimidin-5-yl]-2,3-difluoro-4-methylbenzamide has a molecular weight of 755.23 g/mol, XLogP of 9.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[[5-[[2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]phenyl]-2-methylpyrimidin-5-yl]-2,3-difluoro-4-methylbenzamide is sourced from PubChem (CID 123874033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).