N-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide

C28H34FN7O4S — CID 70955381

IUPACN-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide
SMILESCOCCNC(=O)c1cc(CN2CC[C@H](F)C2)ccc1NC(=O)c1csc(N2CCC(Oc3ncccn3)CC2)n1
InChIInChI=1S/C28H34FN7O4S/c1-39-14-10-30-25(37)22-15-19(16-35-11-5-20(29)17-35)3-4-23(22)33-26(38)24-18-41-28(34-24)36-12-6-21(7-13-36)40-27-31-8-2-9-32-27/h2-4,8-9,15,18,20-21H,5-7,10-14,16-17H2,1H3,(H,30,37)(H,33,38)/t20-/m0/s1
InChIKeyIMRLZYDEOVZWRP-FQEVSTJZSA-N
MW583.69 g/mol
LogP3.15
Rot. Bonds11

About N-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide

N-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide (PubChem CID 70955381) has the molecular formula C28H34FN7O4S and a molecular weight of 583.69 g/mol. Its IUPAC name is N-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide
PubChem CID70955381
Molecular FormulaC28H34FN7O4S
Molecular Weight583.69 g/mol
Exact Mass583.24
IUPAC NameN-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide
SMILESCOCCNC(=O)c1cc(CN2CC[C@H](F)C2)ccc1NC(=O)c1csc(N2CCC(Oc3ncccn3)CC2)n1
InChIInChI=1S/C28H34FN7O4S/c1-39-14-10-30-25(37)22-15-19(16-35-11-5-20(29)17-35)3-4-23(22)33-26(38)24-18-41-28(34-24)36-12-6-21(7-13-36)40-27-31-8-2-9-32-27/h2-4,8-9,15,18,20-21H,5-7,10-14,16-17H2,1H3,(H,30,37)(H,33,38)/t20-/m0/s1
InChIKeyIMRLZYDEOVZWRP-FQEVSTJZSA-N
XLogP3.15
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide (CID 70955381) is N-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide is COCCNC(=O)c1cc(CN2CC[C@H](F)C2)ccc1NC(=O)c1csc(N2CCC(Oc3ncccn3)CC2)n1.
What is the InChIKey of N-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is IMRLZYDEOVZWRP-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H34FN7O4S/c1-39-14-10-30-25(37)22-15-19(16-35-11-5-20(29)17-35)3-4-23(22)33-26(38)24-18-41-28(34-24)36-12-6-21(7-13-36)40-27-31-8-2-9-32-27/h2-4,8-9,15,18,20-21H,5-7,10-14,16-17H2,1H3,(H,30,37)(H,33,38)/t20-/m0/s1.
What are the key properties of N-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide?
N-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 583.69 g/mol, XLogP of 3.15, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70955381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).