1-[2-chloro-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea

C20H19ClF2N6O — CID 162355499

IUPAC1-[2-chloro-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea
SMILESO=C(Nc1c(Cl)nn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)NC1CC1
InChIInChI=1S/C20H19ClF2N6O/c21-18-17(26-20(30)24-12-4-5-12)19-25-16(7-9-29(19)27-18)28-8-1-2-15(28)13-10-11(22)3-6-14(13)23/h3,6-7,9-10,12,15H,1-2,4-5,8H2,(H2,24,26,30)/t15-/m1/s1
InChIKeyCECQHMDFCDSDGZ-OAHLLOKOSA-N
MW432.86 g/mol
LogP4.29
Rot. Bonds4

About 1-[2-chloro-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea

1-[2-chloro-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea (PubChem CID 162355499) has the molecular formula C20H19ClF2N6O and a molecular weight of 432.86 g/mol. Its IUPAC name is 1-[2-chloro-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[2-chloro-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea
PubChem CID162355499
Molecular FormulaC20H19ClF2N6O
Molecular Weight432.86 g/mol
Exact Mass432.13
IUPAC Name1-[2-chloro-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea
SMILESO=C(Nc1c(Cl)nn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)NC1CC1
InChIInChI=1S/C20H19ClF2N6O/c21-18-17(26-20(30)24-12-4-5-12)19-25-16(7-9-29(19)27-18)28-8-1-2-15(28)13-10-11(22)3-6-14(13)23/h3,6-7,9-10,12,15H,1-2,4-5,8H2,(H2,24,26,30)/t15-/m1/s1
InChIKeyCECQHMDFCDSDGZ-OAHLLOKOSA-N
XLogP4.29
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]urea
CID 162355533
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 139449703
1-(4-chlorophenyl)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea
CID 67331507
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
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(ethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 139449700
10-chloro-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
CID 147382915
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
2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic acid
CID 58386308
fluoro 2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 166763914
1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea
CID 175134138
[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl] hydrogen sulfate
CID 129214671

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea?
The IUPAC name of 1-[2-chloro-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea (CID 162355499) is 1-[2-chloro-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea.
What is the SMILES notation for 1-[2-chloro-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea?
The canonical SMILES for 1-[2-chloro-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea is O=C(Nc1c(Cl)nn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)NC1CC1.
What is the InChIKey of 1-[2-chloro-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea?
The InChIKey is CECQHMDFCDSDGZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19ClF2N6O/c21-18-17(26-20(30)24-12-4-5-12)19-25-16(7-9-29(19)27-18)28-8-1-2-15(28)13-10-11(22)3-6-14(13)23/h3,6-7,9-10,12,15H,1-2,4-5,8H2,(H2,24,26,30)/t15-/m1/s1.
What are the key properties of 1-[2-chloro-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea?
1-[2-chloro-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea has a molecular weight of 432.86 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea is sourced from PubChem (CID 162355499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).