N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide

C25H24ClFN6O — CID 73389456

IUPACN-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClFN6O/c1-16(17-2-6-19(26)7-3-17)30-25(34)33-12-10-32(11-13-33)24-21-14-22(31-23(21)28-15-29-24)18-4-8-20(27)9-5-18/h2-9,14-16H,10-13H2,1H3,(H,30,34)(H,28,29,31)/t16-/m0/s1
InChIKeyORGLFRPQUQMZGT-INIZCTEOSA-N
MW478.96 g/mol
LogP5.01
Rot. Bonds4

About N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide

N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 73389456) has the molecular formula C25H24ClFN6O and a molecular weight of 478.96 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID73389456
Molecular FormulaC25H24ClFN6O
Molecular Weight478.96 g/mol
Exact Mass478.17
IUPAC NameN-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClFN6O/c1-16(17-2-6-19(26)7-3-17)30-25(34)33-12-10-32(11-13-33)24-21-14-22(31-23(21)28-15-29-24)18-4-8-20(27)9-5-18/h2-9,14-16H,10-13H2,1H3,(H,30,34)(H,28,29,31)/t16-/m0/s1
InChIKeyORGLFRPQUQMZGT-INIZCTEOSA-N
XLogP5.01
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.96
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 73389456) is N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is C[C@H](NC(=O)N1CCN(c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)CC1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is ORGLFRPQUQMZGT-INIZCTEOSA-N. The full InChI is InChI=1S/C25H24ClFN6O/c1-16(17-2-6-19(26)7-3-17)30-25(34)33-12-10-32(11-13-33)24-21-14-22(31-23(21)28-15-29-24)18-4-8-20(27)9-5-18/h2-9,14-16H,10-13H2,1H3,(H,30,34)(H,28,29,31)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 478.96 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 73389456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).