1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]thiourea

C20H18F4N6S — CID 162355420

IUPAC1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]thiourea
SMILESFc1ccc(F)c([C@H]2C[C@H](F)CN2c2ccn3nc(F)c(NC(=S)NC4CC4)c3n2)c1
InChIInChI=1S/C20H18F4N6S/c21-10-1-4-14(23)13(7-10)15-8-11(22)9-29(15)16-5-6-30-19(26-16)17(18(24)28-30)27-20(31)25-12-2-3-12/h1,4-7,11-12,15H,2-3,8-9H2,(H2,25,27,31)/t11-,15+/m0/s1
InChIKeyFNXONZABMQXFLM-XHDPSFHLSA-N
MW450.47 g/mol
LogP3.88
Rot. Bonds4

About 1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]thiourea

1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]thiourea (PubChem CID 162355420) has the molecular formula C20H18F4N6S and a molecular weight of 450.47 g/mol. Its IUPAC name is 1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]thiourea
PubChem CID162355420
Molecular FormulaC20H18F4N6S
Molecular Weight450.47 g/mol
Exact Mass450.12
IUPAC Name1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]thiourea
SMILESFc1ccc(F)c([C@H]2C[C@H](F)CN2c2ccn3nc(F)c(NC(=S)NC4CC4)c3n2)c1
InChIInChI=1S/C20H18F4N6S/c21-10-1-4-14(23)13(7-10)15-8-11(22)9-29(15)16-5-6-30-19(26-16)17(18(24)28-30)27-20(31)25-12-2-3-12/h1,4-7,11-12,15H,2-3,8-9H2,(H2,25,27,31)/t11-,15+/m0/s1
InChIKeyFNXONZABMQXFLM-XHDPSFHLSA-N
XLogP3.88
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 ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]urea
CID 162355533
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)-4,4-difluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea
CID 162355487
1-[2-chloro-5-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea
CID 162355411
2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134480543
4-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylic acid
CID 147626986
1-cyclopropyl-3-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]thiourea
CID 162355472
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
2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 134480505
1-[2-chloro-5-[(2R)-2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea
CID 162355412
1-[2-chloro-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea
CID 162355499
ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 134480577

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]thiourea?
The IUPAC name of 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) is 1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]thiourea is Fc1ccc(F)c([C@H]2C[C@H](F)CN2c2ccn3nc(F)c(NC(=S)NC4CC4)c3n2)c1.
What is the InChIKey of 1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]thiourea?
The InChIKey is FNXONZABMQXFLM-XHDPSFHLSA-N. The full InChI is InChI=1S/C20H18F4N6S/c21-10-1-4-14(23)13(7-10)15-8-11(22)9-29(15)16-5-6-30-19(26-16)17(18(24)28-30)27-20(31)25-12-2-3-12/h1,4-7,11-12,15H,2-3,8-9H2,(H2,25,27,31)/t11-,15+/m0/s1.
What are the key properties of 1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]thiourea?
1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]thiourea has a molecular weight of 450.47 g/mol, XLogP of 3.88, 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,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]thiourea is sourced from PubChem (CID 162355420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).