N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide

C24H23F2N7O2 — CID 90114672

IUPACN-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCOc1ncc(CNC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)CC2)cc1F
InChIInChI=1S/C24H23F2N7O2/c1-35-23-19(26)10-15(12-27-23)13-28-24(34)33-8-6-32(7-9-33)22-18-11-20(31-21(18)29-14-30-22)16-2-4-17(25)5-3-16/h2-5,10-12,14H,6-9,13H2,1H3,(H,28,34)(H,29,30,31)
InChIKeyCVAKFWMBBBJPCA-UHFFFAOYSA-N
MW479.49 g/mol
LogP3.34
Rot. Bonds5

About N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide

N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 90114672) has the molecular formula C24H23F2N7O2 and a molecular weight of 479.49 g/mol. Its IUPAC name is N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID90114672
Molecular FormulaC24H23F2N7O2
Molecular Weight479.49 g/mol
Exact Mass479.19
IUPAC NameN-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCOc1ncc(CNC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)CC2)cc1F
InChIInChI=1S/C24H23F2N7O2/c1-35-23-19(26)10-15(12-27-23)13-28-24(34)33-8-6-32(7-9-33)22-18-11-20(31-21(18)29-14-30-22)16-2-4-17(25)5-3-16/h2-5,10-12,14H,6-9,13H2,1H3,(H,28,34)(H,29,30,31)
InChIKeyCVAKFWMBBBJPCA-UHFFFAOYSA-N
XLogP3.34
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide 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 N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 90114672) is N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is COc1ncc(CNC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)CC2)cc1F.
What is the InChIKey of N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is CVAKFWMBBBJPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O2/c1-35-23-19(26)10-15(12-27-23)13-28-24(34)33-8-6-32(7-9-33)22-18-11-20(31-21(18)29-14-30-22)16-2-4-17(25)5-3-16/h2-5,10-12,14H,6-9,13H2,1H3,(H,28,34)(H,29,30,31).
What are the key properties of N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 479.49 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 90114672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).