1-[5-[(2R)-2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]thiourea

C20H18F2N6O2S — CID 162355515

IUPAC1-[5-[(2R)-2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]thiourea
SMILESO=C1C[C@H](c2cc(F)ccc2F)N(c2ccn3ncc(NC(=S)N[C@@H]4C[C@H]4O)c3n2)C1
InChIInChI=1S/C20H18F2N6O2S/c21-10-1-2-13(22)12(5-10)16-6-11(29)9-27(16)18-3-4-28-19(26-18)15(8-23-28)25-20(31)24-14-7-17(14)30/h1-5,8,14,16-17,30H,6-7,9H2,(H2,24,25,31)/t14-,16-,17-/m1/s1
InChIKeyWNUSKYVWUCOPHC-DJIMGWMZSA-N
MW444.47 g/mol
LogP1.95
Rot. Bonds4

About 1-[5-[(2R)-2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]thiourea

1-[5-[(2R)-2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]thiourea (PubChem CID 162355515) has the molecular formula C20H18F2N6O2S and a molecular weight of 444.47 g/mol. Its IUPAC name is 1-[5-[(2R)-2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]thiourea.

Molecular Properties

Compound Name1-[5-[(2R)-2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]thiourea
PubChem CID162355515
Molecular FormulaC20H18F2N6O2S
Molecular Weight444.47 g/mol
Exact Mass444.12
IUPAC Name1-[5-[(2R)-2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]thiourea
SMILESO=C1C[C@H](c2cc(F)ccc2F)N(c2ccn3ncc(NC(=S)N[C@@H]4C[C@H]4O)c3n2)C1
InChIInChI=1S/C20H18F2N6O2S/c21-10-1-2-13(22)12(5-10)16-6-11(29)9-27(16)18-3-4-28-19(26-18)15(8-23-28)25-20(31)24-14-7-17(14)30/h1-5,8,14,16-17,30H,6-7,9H2,(H2,24,25,31)/t14-,16-,17-/m1/s1
InChIKeyWNUSKYVWUCOPHC-DJIMGWMZSA-N
XLogP1.95
TPSA94.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2R)-2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]thiourea?
The IUPAC name of 1-[5-[(2R)-2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]thiourea (CID 162355515) is 1-[5-[(2R)-2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]thiourea.
What is the SMILES notation for 1-[5-[(2R)-2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]thiourea?
The canonical SMILES for 1-[5-[(2R)-2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]thiourea is O=C1C[C@H](c2cc(F)ccc2F)N(c2ccn3ncc(NC(=S)N[C@@H]4C[C@H]4O)c3n2)C1.
What is the InChIKey of 1-[5-[(2R)-2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]thiourea?
The InChIKey is WNUSKYVWUCOPHC-DJIMGWMZSA-N. The full InChI is InChI=1S/C20H18F2N6O2S/c21-10-1-2-13(22)12(5-10)16-6-11(29)9-27(16)18-3-4-28-19(26-18)15(8-23-28)25-20(31)24-14-7-17(14)30/h1-5,8,14,16-17,30H,6-7,9H2,(H2,24,25,31)/t14-,16-,17-/m1/s1.
What are the key properties of 1-[5-[(2R)-2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]thiourea?
1-[5-[(2R)-2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]thiourea has a molecular weight of 444.47 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2R)-2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]thiourea is sourced from PubChem (CID 162355515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).