N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide

C19H17F2N5O2S — CID 86963331

IUPACN-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CCN(c2ccccc2OC(F)F)C1)c1csc(-c2ncccn2)n1
InChIInChI=1S/C19H17F2N5O2S/c20-19(21)28-15-5-2-1-4-14(15)26-9-6-12(10-26)24-17(27)13-11-29-18(25-13)16-22-7-3-8-23-16/h1-5,7-8,11-12,19H,6,9-10H2,(H,24,27)
InChIKeyAPUVKUSGCZUJTP-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.21
Rot. Bonds6

About N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide

N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 86963331) has the molecular formula C19H17F2N5O2S and a molecular weight of 417.44 g/mol. Its IUPAC name is N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide
PubChem CID86963331
Molecular FormulaC19H17F2N5O2S
Molecular Weight417.44 g/mol
Exact Mass417.11
IUPAC NameN-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CCN(c2ccccc2OC(F)F)C1)c1csc(-c2ncccn2)n1
InChIInChI=1S/C19H17F2N5O2S/c20-19(21)28-15-5-2-1-4-14(15)26-9-6-12(10-26)24-17(27)13-11-29-18(25-13)16-22-7-3-8-23-16/h1-5,7-8,11-12,19H,6,9-10H2,(H,24,27)
InChIKeyAPUVKUSGCZUJTP-UHFFFAOYSA-N
XLogP3.21
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide (CID 86963331) is N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide is O=C(NC1CCN(c2ccccc2OC(F)F)C1)c1csc(-c2ncccn2)n1.
What is the InChIKey of N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is APUVKUSGCZUJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O2S/c20-19(21)28-15-5-2-1-4-14(15)26-9-6-12(10-26)24-17(27)13-11-29-18(25-13)16-22-7-3-8-23-16/h1-5,7-8,11-12,19H,6,9-10H2,(H,24,27).
What are the key properties of N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide?
N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 417.44 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86963331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).