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

C28H34FN7O3S — CID 70955135

IUPACN-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide
SMILESCCCNC(=O)c1cc(CN2CC[C@@H](F)C2)ccc1NC(=O)c1csc(N2CCC(Oc3ncccn3)CC2)n1
InChIInChI=1S/C28H34FN7O3S/c1-2-9-30-25(37)22-15-19(16-35-12-6-20(29)17-35)4-5-23(22)33-26(38)24-18-40-28(34-24)36-13-7-21(8-14-36)39-27-31-10-3-11-32-27/h3-5,10-11,15,18,20-21H,2,6-9,12-14,16-17H2,1H3,(H,30,37)(H,33,38)/t20-/m1/s1
InChIKeyQIGRARRPJWCJOV-HXUWFJFHSA-N
MW567.69 g/mol
LogP3.92
Rot. Bonds10

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

N-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide (PubChem CID 70955135) has the molecular formula C28H34FN7O3S and a molecular weight of 567.69 g/mol. Its IUPAC name is N-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide
PubChem CID70955135
Molecular FormulaC28H34FN7O3S
Molecular Weight567.69 g/mol
Exact Mass567.24
IUPAC NameN-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide
SMILESCCCNC(=O)c1cc(CN2CC[C@@H](F)C2)ccc1NC(=O)c1csc(N2CCC(Oc3ncccn3)CC2)n1
InChIInChI=1S/C28H34FN7O3S/c1-2-9-30-25(37)22-15-19(16-35-12-6-20(29)17-35)4-5-23(22)33-26(38)24-18-40-28(34-24)36-13-7-21(8-14-36)39-27-31-10-3-11-32-27/h3-5,10-11,15,18,20-21H,2,6-9,12-14,16-17H2,1H3,(H,30,37)(H,33,38)/t20-/m1/s1
InChIKeyQIGRARRPJWCJOV-HXUWFJFHSA-N
XLogP3.92
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide (CID 70955135) is N-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide is CCCNC(=O)c1cc(CN2CC[C@@H](F)C2)ccc1NC(=O)c1csc(N2CCC(Oc3ncccn3)CC2)n1.
What is the InChIKey of N-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is QIGRARRPJWCJOV-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H34FN7O3S/c1-2-9-30-25(37)22-15-19(16-35-12-6-20(29)17-35)4-5-23(22)33-26(38)24-18-40-28(34-24)36-13-7-21(8-14-36)39-27-31-10-3-11-32-27/h3-5,10-11,15,18,20-21H,2,6-9,12-14,16-17H2,1H3,(H,30,37)(H,33,38)/t20-/m1/s1.
What are the key properties of N-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide?
N-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 567.69 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70955135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).