tert-butyl N-[2-[[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]amino]-2-oxoethyl]carbamate

C28H31BrFN7O5 — CID 135279793

IUPACtert-butyl N-[2-[[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]amino]-2-oxoethyl]carbamate
SMILESC[C@@H](Oc1cc(Br)cnc1NC(=O)CNC(=O)OC(C)(C)C)c1cc(F)ccc1C(=O)N(C)Cc1cc(C#N)n(C)n1
InChIInChI=1S/C28H31BrFN7O5/c1-16(41-23-9-17(29)13-32-25(23)34-24(38)14-33-27(40)42-28(2,3)4)22-10-18(30)7-8-21(22)26(39)36(5)15-19-11-20(12-31)37(6)35-19/h7-11,13,16H,14-15H2,1-6H3,(H,33,40)(H,32,34,38)/t16-/m1/s1
InChIKeyRJCFBGXBCPDEOT-MRXNPFEDSA-N
MW644.50 g/mol
LogP4.46
Rot. Bonds9

About tert-butyl N-[2-[[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]amino]-2-oxoethyl]carbamate (PubChem CID 135279793) has the molecular formula C28H31BrFN7O5 and a molecular weight of 644.50 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]amino]-2-oxoethyl]carbamate
PubChem CID135279793
Molecular FormulaC28H31BrFN7O5
Molecular Weight644.50 g/mol
Exact Mass643.16
IUPAC Nametert-butyl N-[2-[[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]amino]-2-oxoethyl]carbamate
SMILESC[C@@H](Oc1cc(Br)cnc1NC(=O)CNC(=O)OC(C)(C)C)c1cc(F)ccc1C(=O)N(C)Cc1cc(C#N)n(C)n1
InChIInChI=1S/C28H31BrFN7O5/c1-16(41-23-9-17(29)13-32-25(23)34-24(38)14-33-27(40)42-28(2,3)4)22-10-18(30)7-8-21(22)26(39)36(5)15-19-11-20(12-31)37(6)35-19/h7-11,13,16H,14-15H2,1-6H3,(H,33,40)(H,32,34,38)/t16-/m1/s1
InChIKeyRJCFBGXBCPDEOT-MRXNPFEDSA-N
XLogP4.46
TPSA151.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.50
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-[[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]amino]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]amino]-2-oxoethyl]carbamate (CID 135279793) is tert-butyl N-[2-[[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]amino]-2-oxoethyl]carbamate is C[C@@H](Oc1cc(Br)cnc1NC(=O)CNC(=O)OC(C)(C)C)c1cc(F)ccc1C(=O)N(C)Cc1cc(C#N)n(C)n1.
What is the InChIKey of tert-butyl N-[2-[[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]amino]-2-oxoethyl]carbamate?
The InChIKey is RJCFBGXBCPDEOT-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H31BrFN7O5/c1-16(41-23-9-17(29)13-32-25(23)34-24(38)14-33-27(40)42-28(2,3)4)22-10-18(30)7-8-21(22)26(39)36(5)15-19-11-20(12-31)37(6)35-19/h7-11,13,16H,14-15H2,1-6H3,(H,33,40)(H,32,34,38)/t16-/m1/s1.
What are the key properties of tert-butyl N-[2-[[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]amino]-2-oxoethyl]carbamate has a molecular weight of 644.50 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 135279793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).