tert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[3-[(5-methylpyrazine-2-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate

C29H30ClF2N7O3 — CID 145012688

IUPACtert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[3-[(5-methylpyrazine-2-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate
SMILESCc1cnc(C(=O)NC2CCCC(Nc3nc(-c4cn(C(=O)OC(C)(C)C)c5c(F)cc(Cl)cc45)ncc3F)C2)cn1
InChIInChI=1S/C29H30ClF2N7O3/c1-15-11-34-23(13-33-15)27(40)37-18-7-5-6-17(10-18)36-26-22(32)12-35-25(38-26)20-14-39(28(41)42-29(2,3)4)24-19(20)8-16(30)9-21(24)31/h8-9,11-14,17-18H,5-7,10H2,1-4H3,(H,37,40)(H,35,36,38)
InChIKeyPGQJBCGKLVSLKA-UHFFFAOYSA-N
MW598.05 g/mol
LogP6.06
Rot. Bonds5

About tert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[3-[(5-methylpyrazine-2-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate

tert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[3-[(5-methylpyrazine-2-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate (PubChem CID 145012688) has the molecular formula C29H30ClF2N7O3 and a molecular weight of 598.05 g/mol. Its IUPAC name is tert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[3-[(5-methylpyrazine-2-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[3-[(5-methylpyrazine-2-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate
PubChem CID145012688
Molecular FormulaC29H30ClF2N7O3
Molecular Weight598.05 g/mol
Exact Mass597.21
IUPAC Nametert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[3-[(5-methylpyrazine-2-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate
SMILESCc1cnc(C(=O)NC2CCCC(Nc3nc(-c4cn(C(=O)OC(C)(C)C)c5c(F)cc(Cl)cc45)ncc3F)C2)cn1
InChIInChI=1S/C29H30ClF2N7O3/c1-15-11-34-23(13-33-15)27(40)37-18-7-5-6-17(10-18)36-26-22(32)12-35-25(38-26)20-14-39(28(41)42-29(2,3)4)24-19(20)8-16(30)9-21(24)31/h8-9,11-14,17-18H,5-7,10H2,1-4H3,(H,37,40)(H,35,36,38)
InChIKeyPGQJBCGKLVSLKA-UHFFFAOYSA-N
XLogP6.06
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.05
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[3-[(5-methylpyrazine-2-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dichlorophenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 164625441
N-(4-(4-(7-Chloroquinolin-4-yl)piperazin-1-yl)butyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 73671367
7-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-N-(2-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide
CID 90299611
7-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-N-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide
CID 90299612
7-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-N-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide
CID 90299614
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide
CID 155128754
1-amino-N-[2-(3-chlorophenyl)ethyl]pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 168289997
N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
CID 129181777
N-(2-chloro-4-pyridinyl)-1-quinolin-2-ylimidazole-4-carboxamide
CID 165415026
7-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-N-(3-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide
CID 86294818
7-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-N-(3,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide
CID 90656299
N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide
CID 118708559

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[3-[(5-methylpyrazine-2-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[3-[(5-methylpyrazine-2-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate (CID 145012688) is tert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[3-[(5-methylpyrazine-2-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[3-[(5-methylpyrazine-2-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[3-[(5-methylpyrazine-2-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate is Cc1cnc(C(=O)NC2CCCC(Nc3nc(-c4cn(C(=O)OC(C)(C)C)c5c(F)cc(Cl)cc45)ncc3F)C2)cn1.
What is the InChIKey of tert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[3-[(5-methylpyrazine-2-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate?
The InChIKey is PGQJBCGKLVSLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2N7O3/c1-15-11-34-23(13-33-15)27(40)37-18-7-5-6-17(10-18)36-26-22(32)12-35-25(38-26)20-14-39(28(41)42-29(2,3)4)24-19(20)8-16(30)9-21(24)31/h8-9,11-14,17-18H,5-7,10H2,1-4H3,(H,37,40)(H,35,36,38).
What are the key properties of tert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[3-[(5-methylpyrazine-2-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate?
tert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[3-[(5-methylpyrazine-2-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate has a molecular weight of 598.05 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[3-[(5-methylpyrazine-2-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate is sourced from PubChem (CID 145012688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).