methyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate

C23H18F3N7O2 — CID 59414428

IUPACmethyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1
InChIInChI=1S/C23H18F3N7O2/c1-12(13-3-5-16(6-4-13)32-22(34)35-2)31-21-30-9-14(8-27)19(33-21)18-11-29-20-17(18)7-15(10-28-20)23(24,25)26/h3-7,9-12H,1-2H3,(H,28,29)(H,32,34)(H,30,31,33)/t12-/m1/s1
InChIKeyOAZGMFHENRPGLY-GFCCVEGCSA-N
MW481.44 g/mol
LogP5.26
Rot. Bonds5

About methyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate

methyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate (PubChem CID 59414428) has the molecular formula C23H18F3N7O2 and a molecular weight of 481.44 g/mol. Its IUPAC name is methyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate
PubChem CID59414428
Molecular FormulaC23H18F3N7O2
Molecular Weight481.44 g/mol
Exact Mass481.15
IUPAC Namemethyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1
InChIInChI=1S/C23H18F3N7O2/c1-12(13-3-5-16(6-4-13)32-22(34)35-2)31-21-30-9-14(8-27)19(33-21)18-11-29-20-17(18)7-15(10-28-20)23(24,25)26/h3-7,9-12H,1-2H3,(H,28,29)(H,32,34)(H,30,31,33)/t12-/m1/s1
InChIKeyOAZGMFHENRPGLY-GFCCVEGCSA-N
XLogP5.26
TPSA128.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.44
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate (CID 59414428) is methyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate is COC(=O)Nc1ccc([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1.
What is the InChIKey of methyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate?
The InChIKey is OAZGMFHENRPGLY-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H18F3N7O2/c1-12(13-3-5-16(6-4-13)32-22(34)35-2)31-21-30-9-14(8-27)19(33-21)18-11-29-20-17(18)7-15(10-28-20)23(24,25)26/h3-7,9-12H,1-2H3,(H,28,29)(H,32,34)(H,30,31,33)/t12-/m1/s1.
What are the key properties of methyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate?
methyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate has a molecular weight of 481.44 g/mol, XLogP of 5.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate is sourced from PubChem (CID 59414428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).