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

C20H16F6N6O — CID 162355450

IUPAC1-[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
SMILESO=C(Nc1c(F)nn2ccc(N3CC(F)(F)C[C@@H]3c3cc(F)ccc3F)nc12)N[C@H]1C[C@H]1F
InChIInChI=1S/C20H16F6N6O/c21-9-1-2-11(22)10(5-9)14-7-20(25,26)8-31(14)15-3-4-32-18(28-15)16(17(24)30-32)29-19(33)27-13-6-12(13)23/h1-5,12-14H,6-8H2,(H2,27,29,33)/t12-,13+,14-/m1/s1
InChIKeyHRDNFETZKFWBBQ-HZSPNIEDSA-N
MW470.38 g/mol
LogP3.97
Rot. Bonds4

About 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

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 (PubChem CID 162355450) has the molecular formula C20H16F6N6O and a molecular weight of 470.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID162355450
Molecular FormulaC20H16F6N6O
Molecular Weight470.38 g/mol
Exact Mass470.13
IUPAC Name1-[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
SMILESO=C(Nc1c(F)nn2ccc(N3CC(F)(F)C[C@@H]3c3cc(F)ccc3F)nc12)N[C@H]1C[C@H]1F
InChIInChI=1S/C20H16F6N6O/c21-9-1-2-11(22)10(5-9)14-7-20(25,26)8-31(14)15-3-4-32-18(28-15)16(17(24)30-32)29-19(33)27-13-6-12(13)23/h1-5,12-14H,6-8H2,(H2,27,29,33)/t12-,13+,14-/m1/s1
InChIKeyHRDNFETZKFWBBQ-HZSPNIEDSA-N
XLogP3.97
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.38
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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-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-cyclopropyl-3-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]thiourea
CID 162355472
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
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,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea
CID 162355411
1-[2-chloro-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea
CID 162355499
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)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]urea
CID 162355525
2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134480543
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
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 139449703

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1c(F)nn2ccc(N3CC(F)(F)C[C@@H]3c3cc(F)ccc3F)nc12)N[C@H]1C[C@H]1F.
What is the InChIKey of 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?
The InChIKey is HRDNFETZKFWBBQ-HZSPNIEDSA-N. The full InChI is InChI=1S/C20H16F6N6O/c21-9-1-2-11(22)10(5-9)14-7-20(25,26)8-31(14)15-3-4-32-18(28-15)16(17(24)30-32)29-19(33)27-13-6-12(13)23/h1-5,12-14H,6-8H2,(H2,27,29,33)/t12-,13+,14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 470.38 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162355450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).