5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol

C41H38F4N12O2 — CID 158872587

IUPAC5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol
SMILESCOCc1cnn(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)c1.OCc1cnn(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)c1
InChIInChI=1S/C21H20F2N6O.C20H18F2N6O/c1-30-13-14-10-24-29(12-14)19-11-25-28-8-6-20(26-21(19)28)27-7-2-3-18(27)16-9-15(22)4-5-17(16)23;21-14-3-4-16(22)15(8-14)17-2-1-6-26(17)19-5-7-27-20(25-19)18(10-24-27)28-11-13(12-29)9-23-28/h4-6,8-12,18H,2-3,7,13H2,1H3;3-5,7-11,17,29H,1-2,6,12H2/t18-;17-/m11/s1
InChIKeyJCAKTLBSIHLUGS-BXONKRMDSA-N
MW806.83 g/mol
LogP6.71
Rot. Bonds9

About 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol

5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol (PubChem CID 158872587) has the molecular formula C41H38F4N12O2 and a molecular weight of 806.83 g/mol. Its IUPAC name is 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol.

Molecular Properties

Compound Name5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol
PubChem CID158872587
Molecular FormulaC41H38F4N12O2
Molecular Weight806.83 g/mol
Exact Mass806.32
IUPAC Name5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol
SMILESCOCc1cnn(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)c1.OCc1cnn(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)c1
InChIInChI=1S/C21H20F2N6O.C20H18F2N6O/c1-30-13-14-10-24-29(12-14)19-11-25-28-8-6-20(26-21(19)28)27-7-2-3-18(27)16-9-15(22)4-5-17(16)23;21-14-3-4-16(22)15(8-14)17-2-1-6-26(17)19-5-7-27-20(25-19)18(10-24-27)28-11-13(12-29)9-23-28/h4-6,8-12,18H,2-3,7,13H2,1H3;3-5,7-11,17,29H,1-2,6,12H2/t18-;17-/m11/s1
InChIKeyJCAKTLBSIHLUGS-BXONKRMDSA-N
XLogP6.71
TPSA131.96 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.83
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol with MolForge

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Related Compounds

1,2-Bis[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine
CID 87577660
[5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl] 5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 88919812
[5-[4,4-Difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl] 5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 88919813
(3S)-1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidin-3-ol
CID 121333491
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(2-methoxyethoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine
CID 138690072
5-[2-(2,5-Difluorophenyl)pyrrolidin-1-yl]-3-[4-(2-methoxyethoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine
CID 138690073
1-[4-[5-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-ol
CID 146660154
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(1-methylpyrazol-4-yl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine
CID 147105541
[1-[5-[2-(2,5-Difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol
CID 148148677
(3S)-1-[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-hexaen-12-yl]pyrrolidin-3-ol
CID 148156301
1-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]pyrrolidin-3-ol
CID 148406756
2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanol
CID 149262691

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol?
The IUPAC name of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol (CID 158872587) is 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol.
What is the SMILES notation for 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol?
The canonical SMILES for 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol is COCc1cnn(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)c1.OCc1cnn(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)c1.
What is the InChIKey of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol?
The InChIKey is JCAKTLBSIHLUGS-BXONKRMDSA-N. The full InChI is InChI=1S/C21H20F2N6O.C20H18F2N6O/c1-30-13-14-10-24-29(12-14)19-11-25-28-8-6-20(26-21(19)28)27-7-2-3-18(27)16-9-15(22)4-5-17(16)23;21-14-3-4-16(22)15(8-14)17-2-1-6-26(17)19-5-7-27-20(25-19)18(10-24-27)28-11-13(12-29)9-23-28/h4-6,8-12,18H,2-3,7,13H2,1H3;3-5,7-11,17,29H,1-2,6,12H2/t18-;17-/m11/s1.
What are the key properties of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol?
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol has a molecular weight of 806.83 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol is sourced from PubChem (CID 158872587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).