tert-butyl (2R)-4-[C-[6-(2-amino-6-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate

C34H43F2N7O3 — CID 138461000

IUPACtert-butyl (2R)-4-[C-[6-(2-amino-6-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC/N=C(/c1cc(F)c(-c2c(N)cccc2F)nc1N(C=O)c1c(C)ccnc1C(C)C)N1C[C@@H](C)N(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C34H43F2N7O3/c1-19(2)28-30(20(3)13-14-39-28)43(18-44)32-23(15-25(36)29(40-32)27-24(35)11-10-12-26(27)37)31(38-9)41-16-22(5)42(17-21(41)4)33(45)46-34(6,7)8/h10-15,18-19,21-22H,16-17,37H2,1-9H3/b38-31-/t21?,22-/m1/s1
InChIKeyJICOYHARCGBAIX-RPJOLRKUSA-N
MW635.76 g/mol
LogP6.44
Rot. Bonds6

About tert-butyl (2R)-4-[C-[6-(2-amino-6-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R)-4-[C-[6-(2-amino-6-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 138461000) has the molecular formula C34H43F2N7O3 and a molecular weight of 635.76 g/mol. Its IUPAC name is tert-butyl (2R)-4-[C-[6-(2-amino-6-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[C-[6-(2-amino-6-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID138461000
Molecular FormulaC34H43F2N7O3
Molecular Weight635.76 g/mol
Exact Mass635.34
IUPAC Nametert-butyl (2R)-4-[C-[6-(2-amino-6-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC/N=C(/c1cc(F)c(-c2c(N)cccc2F)nc1N(C=O)c1c(C)ccnc1C(C)C)N1C[C@@H](C)N(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C34H43F2N7O3/c1-19(2)28-30(20(3)13-14-39-28)43(18-44)32-23(15-25(36)29(40-32)27-24(35)11-10-12-26(27)37)31(38-9)41-16-22(5)42(17-21(41)4)33(45)46-34(6,7)8/h10-15,18-19,21-22H,16-17,37H2,1-9H3/b38-31-/t21?,22-/m1/s1
InChIKeyJICOYHARCGBAIX-RPJOLRKUSA-N
XLogP6.44
TPSA117.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.76
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[C-[6-(2-amino-6-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[C-[6-(2-amino-6-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate (CID 138461000) is tert-butyl (2R)-4-[C-[6-(2-amino-6-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[C-[6-(2-amino-6-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[C-[6-(2-amino-6-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate is C/N=C(/c1cc(F)c(-c2c(N)cccc2F)nc1N(C=O)c1c(C)ccnc1C(C)C)N1C[C@@H](C)N(C(=O)OC(C)(C)C)CC1C.
What is the InChIKey of tert-butyl (2R)-4-[C-[6-(2-amino-6-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is JICOYHARCGBAIX-RPJOLRKUSA-N. The full InChI is InChI=1S/C34H43F2N7O3/c1-19(2)28-30(20(3)13-14-39-28)43(18-44)32-23(15-25(36)29(40-32)27-24(35)11-10-12-26(27)37)31(38-9)41-16-22(5)42(17-21(41)4)33(45)46-34(6,7)8/h10-15,18-19,21-22H,16-17,37H2,1-9H3/b38-31-/t21?,22-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[C-[6-(2-amino-6-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[C-[6-(2-amino-6-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 635.76 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[C-[6-(2-amino-6-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 138461000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).