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

C20H20F2N6O2 — CID 162355525

IUPAC1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]urea
SMILESO=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N[C@@H]1C[C@H]1O
InChIInChI=1S/C20H20F2N6O2/c21-11-3-4-13(22)12(8-11)16-2-1-6-27(16)18-5-7-28-19(26-18)15(10-23-28)25-20(30)24-14-9-17(14)29/h3-5,7-8,10,14,16-17,29H,1-2,6,9H2,(H2,24,25,30)/t14-,16-,17-/m1/s1
InChIKeyXQGSOFOURLHYDY-DJIMGWMZSA-N
MW414.42 g/mol
LogP2.60
Rot. Bonds4

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

1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]urea (PubChem CID 162355525) has the molecular formula C20H20F2N6O2 and a molecular weight of 414.42 g/mol. Its IUPAC name is 1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]urea.

Molecular Properties

Compound Name1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]urea
PubChem CID162355525
Molecular FormulaC20H20F2N6O2
Molecular Weight414.42 g/mol
Exact Mass414.16
IUPAC Name1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]urea
SMILESO=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N[C@@H]1C[C@H]1O
InChIInChI=1S/C20H20F2N6O2/c21-11-3-4-13(22)12(8-11)16-2-1-6-27(16)18-5-7-28-19(26-18)15(10-23-28)25-20(30)24-14-9-17(14)29/h3-5,7-8,10,14,16-17,29H,1-2,6,9H2,(H2,24,25,30)/t14-,16-,17-/m1/s1
InChIKeyXQGSOFOURLHYDY-DJIMGWMZSA-N
XLogP2.60
TPSA94.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]urea?
The IUPAC name of 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) is 1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]urea.
What is the SMILES notation for 1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]urea?
The canonical SMILES for 1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]urea is O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N[C@@H]1C[C@H]1O.
What is the InChIKey of 1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]urea?
The InChIKey is XQGSOFOURLHYDY-DJIMGWMZSA-N. The full InChI is InChI=1S/C20H20F2N6O2/c21-11-3-4-13(22)12(8-11)16-2-1-6-27(16)18-5-7-28-19(26-18)15(10-23-28)25-20(30)24-14-9-17(14)29/h3-5,7-8,10,14,16-17,29H,1-2,6,9H2,(H2,24,25,30)/t14-,16-,17-/m1/s1.
What are the key properties of 1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]urea?
1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]urea has a molecular weight of 414.42 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]urea is sourced from PubChem (CID 162355525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).