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

C20H19F3N6O2 — CID 162355533

IUPAC1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]urea
SMILESO=C(Nc1c(F)nn2ccc(N3C[C@@H](O)C[C@@H]3c3cc(F)ccc3F)nc12)NC1CC1
InChIInChI=1S/C20H19F3N6O2/c21-10-1-4-14(22)13(7-10)15-8-12(30)9-28(15)16-5-6-29-19(25-16)17(18(23)27-29)26-20(31)24-11-2-3-11/h1,4-7,11-12,15,30H,2-3,8-9H2,(H2,24,26,31)/t12-,15+/m0/s1
InChIKeyGCTOFKJDIHLVOT-SWLSCSKDSA-N
MW432.41 g/mol
LogP2.74
Rot. Bonds4

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

1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]urea (PubChem CID 162355533) has the molecular formula C20H19F3N6O2 and a molecular weight of 432.41 g/mol. Its IUPAC name is 1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]urea
PubChem CID162355533
Molecular FormulaC20H19F3N6O2
Molecular Weight432.41 g/mol
Exact Mass432.15
IUPAC Name1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]urea
SMILESO=C(Nc1c(F)nn2ccc(N3C[C@@H](O)C[C@@H]3c3cc(F)ccc3F)nc12)NC1CC1
InChIInChI=1S/C20H19F3N6O2/c21-10-1-4-14(22)13(7-10)15-8-12(30)9-28(15)16-5-6-29-19(25-16)17(18(23)27-29)26-20(31)24-11-2-3-11/h1,4-7,11-12,15,30H,2-3,8-9H2,(H2,24,26,31)/t12-,15+/m0/s1
InChIKeyGCTOFKJDIHLVOT-SWLSCSKDSA-N
XLogP2.74
TPSA94.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]urea?
The IUPAC name of 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) is 1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]urea?
The canonical SMILES for 1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]urea is O=C(Nc1c(F)nn2ccc(N3C[C@@H](O)C[C@@H]3c3cc(F)ccc3F)nc12)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]urea?
The InChIKey is GCTOFKJDIHLVOT-SWLSCSKDSA-N. The full InChI is InChI=1S/C20H19F3N6O2/c21-10-1-4-14(22)13(7-10)15-8-12(30)9-28(15)16-5-6-29-19(25-16)17(18(23)27-29)26-20(31)24-11-2-3-11/h1,4-7,11-12,15,30H,2-3,8-9H2,(H2,24,26,31)/t12-,15+/m0/s1.
What are the key properties of 1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]urea?
1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]urea has a molecular weight of 432.41 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]urea is sourced from PubChem (CID 162355533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).