9H-fluoren-9-ylmethyl 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

C38H33BrFN7O5 — CID 118894432

IUPAC9H-fluoren-9-ylmethyl 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)OCC1c2ccccc2-c2ccccc21)c1cc(F)ccc1C(=O)N(C)Cc1cc(C#N)n(C)n1
InChIInChI=1S/C38H33BrFN7O5/c1-22(32-15-24(40)12-13-31(32)37(49)46(2)20-25-16-26(17-41)47(3)45-25)52-34-14-23(39)18-42-36(34)44-35(48)19-43-38(50)51-21-33-29-10-6-4-8-27(29)28-9-5-7-11-30(28)33/h4-16,18,22,33H,19-21H2,1-3H3,(H,43,50)(H,42,44,48)/t22-/m1/s1
InChIKeyIOVICRXCUGBDIY-JOCHJYFZSA-N
MW766.63 g/mol
LogP6.48
Rot. Bonds11

About 9H-fluoren-9-ylmethyl 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

9H-fluoren-9-ylmethyl 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 118894432) has the molecular formula C38H33BrFN7O5 and a molecular weight of 766.63 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 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 Name9H-fluoren-9-ylmethyl 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 CID118894432
Molecular FormulaC38H33BrFN7O5
Molecular Weight766.63 g/mol
Exact Mass765.17
IUPAC Name9H-fluoren-9-ylmethyl 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)OCC1c2ccccc2-c2ccccc21)c1cc(F)ccc1C(=O)N(C)Cc1cc(C#N)n(C)n1
InChIInChI=1S/C38H33BrFN7O5/c1-22(32-15-24(40)12-13-31(32)37(49)46(2)20-25-16-26(17-41)47(3)45-25)52-34-14-23(39)18-42-36(34)44-35(48)19-43-38(50)51-21-33-29-10-6-4-8-27(29)28-9-5-7-11-30(28)33/h4-16,18,22,33H,19-21H2,1-3H3,(H,43,50)(H,42,44,48)/t22-/m1/s1
InChIKeyIOVICRXCUGBDIY-JOCHJYFZSA-N
XLogP6.48
TPSA151.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.63
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 9H-fluoren-9-ylmethyl 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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 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 9H-fluoren-9-ylmethyl 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 118894432) is 9H-fluoren-9-ylmethyl 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 9H-fluoren-9-ylmethyl 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 9H-fluoren-9-ylmethyl 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)OCC1c2ccccc2-c2ccccc21)c1cc(F)ccc1C(=O)N(C)Cc1cc(C#N)n(C)n1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 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 IOVICRXCUGBDIY-JOCHJYFZSA-N. The full InChI is InChI=1S/C38H33BrFN7O5/c1-22(32-15-24(40)12-13-31(32)37(49)46(2)20-25-16-26(17-41)47(3)45-25)52-34-14-23(39)18-42-36(34)44-35(48)19-43-38(50)51-21-33-29-10-6-4-8-27(29)28-9-5-7-11-30(28)33/h4-16,18,22,33H,19-21H2,1-3H3,(H,43,50)(H,42,44,48)/t22-/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl 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?
9H-fluoren-9-ylmethyl 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 766.63 g/mol, XLogP of 6.48, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 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 118894432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).