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

C20H18F4N6S — CID 162355472

IUPAC1-cyclopropyl-3-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]thiourea
SMILESFc1ccc(F)c([C@H]2CC(F)(F)CN2c2ccn3ncc(NC(=S)NC4CC4)c3n2)c1
InChIInChI=1S/C20H18F4N6S/c21-11-1-4-14(22)13(7-11)16-8-20(23,24)10-29(16)17-5-6-30-18(28-17)15(9-25-30)27-19(31)26-12-2-3-12/h1,4-7,9,12,16H,2-3,8,10H2,(H2,26,27,31)/t16-/m1/s1
InChIKeyDPQXAOOSDFLPGS-MRXNPFEDSA-N
MW450.47 g/mol
LogP4.04
Rot. Bonds4

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

1-cyclopropyl-3-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]thiourea (PubChem CID 162355472) has the molecular formula C20H18F4N6S and a molecular weight of 450.47 g/mol. Its IUPAC name is 1-cyclopropyl-3-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]thiourea
PubChem CID162355472
Molecular FormulaC20H18F4N6S
Molecular Weight450.47 g/mol
Exact Mass450.12
IUPAC Name1-cyclopropyl-3-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]thiourea
SMILESFc1ccc(F)c([C@H]2CC(F)(F)CN2c2ccn3ncc(NC(=S)NC4CC4)c3n2)c1
InChIInChI=1S/C20H18F4N6S/c21-11-1-4-14(22)13(7-11)16-8-20(23,24)10-29(16)17-5-6-30-18(28-17)15(9-25-30)27-19(31)26-12-2-3-12/h1,4-7,9,12,16H,2-3,8,10H2,(H2,26,27,31)/t16-/m1/s1
InChIKeyDPQXAOOSDFLPGS-MRXNPFEDSA-N
XLogP4.04
TPSA57.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea
CID 162355487
1-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea
CID 162355433
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
1-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]urea
CID 162355450
N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-3-methylazetidine-1-carboxamide
CID 67307029
1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]urea
CID 162355525
1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]thiourea
CID 162355420
2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic acid
CID 58386308
1-tert-butyl-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea
CID 46188752
1-(4-chlorophenyl)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea
CID 67331507
N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxycyclobutane-1-carboxamide
CID 67329853
(3S)-N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 131983469

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]thiourea?
The IUPAC name of 1-cyclopropyl-3-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]thiourea (CID 162355472) is 1-cyclopropyl-3-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]thiourea is Fc1ccc(F)c([C@H]2CC(F)(F)CN2c2ccn3ncc(NC(=S)NC4CC4)c3n2)c1.
What is the InChIKey of 1-cyclopropyl-3-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]thiourea?
The InChIKey is DPQXAOOSDFLPGS-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18F4N6S/c21-11-1-4-14(22)13(7-11)16-8-20(23,24)10-29(16)17-5-6-30-18(28-17)15(9-25-30)27-19(31)26-12-2-3-12/h1,4-7,9,12,16H,2-3,8,10H2,(H2,26,27,31)/t16-/m1/s1.
What are the key properties of 1-cyclopropyl-3-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]thiourea?
1-cyclopropyl-3-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]thiourea has a molecular weight of 450.47 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]thiourea is sourced from PubChem (CID 162355472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).