(1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[[(3R)-oxolan-3-yl]amino]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one

C25H23F2N5O3 — CID 122617116

IUPAC(1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[[(3R)-oxolan-3-yl]amino]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
SMILESO=c1c2ccc(-c3cnc(N[C@@H]4CCOC4)nc3)cc2n2n1CC[C@@H]2c1ccccc1OC(F)F
InChIInChI=1S/C25H23F2N5O3/c26-24(27)35-22-4-2-1-3-18(22)20-7-9-31-23(33)19-6-5-15(11-21(19)32(20)31)16-12-28-25(29-13-16)30-17-8-10-34-14-17/h1-6,11-13,17,20,24H,7-10,14H2,(H,28,29,30)/t17-,20-/m1/s1
InChIKeyNIBBEPCUCUFUPS-YLJYHZDGSA-N
MW479.49 g/mol
LogP4.06
Rot. Bonds6

About (1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[[(3R)-oxolan-3-yl]amino]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one

(1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[[(3R)-oxolan-3-yl]amino]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (PubChem CID 122617116) has the molecular formula C25H23F2N5O3 and a molecular weight of 479.49 g/mol. Its IUPAC name is (1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[[(3R)-oxolan-3-yl]amino]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one.

Molecular Properties

Compound Name(1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[[(3R)-oxolan-3-yl]amino]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
PubChem CID122617116
Molecular FormulaC25H23F2N5O3
Molecular Weight479.49 g/mol
Exact Mass479.18
IUPAC Name(1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[[(3R)-oxolan-3-yl]amino]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
SMILESO=c1c2ccc(-c3cnc(N[C@@H]4CCOC4)nc3)cc2n2n1CC[C@@H]2c1ccccc1OC(F)F
InChIInChI=1S/C25H23F2N5O3/c26-24(27)35-22-4-2-1-3-18(22)20-7-9-31-23(33)19-6-5-15(11-21(19)32(20)31)16-12-28-25(29-13-16)30-17-8-10-34-14-17/h1-6,11-13,17,20,24H,7-10,14H2,(H,28,29,30)/t17-,20-/m1/s1
InChIKeyNIBBEPCUCUFUPS-YLJYHZDGSA-N
XLogP4.06
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[[(3R)-oxolan-3-yl]amino]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The IUPAC name of (1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[[(3R)-oxolan-3-yl]amino]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (CID 122617116) is (1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[[(3R)-oxolan-3-yl]amino]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one.
What is the SMILES notation for (1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[[(3R)-oxolan-3-yl]amino]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The canonical SMILES for (1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[[(3R)-oxolan-3-yl]amino]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is O=c1c2ccc(-c3cnc(N[C@@H]4CCOC4)nc3)cc2n2n1CC[C@@H]2c1ccccc1OC(F)F.
What is the InChIKey of (1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[[(3R)-oxolan-3-yl]amino]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The InChIKey is NIBBEPCUCUFUPS-YLJYHZDGSA-N. The full InChI is InChI=1S/C25H23F2N5O3/c26-24(27)35-22-4-2-1-3-18(22)20-7-9-31-23(33)19-6-5-15(11-21(19)32(20)31)16-12-28-25(29-13-16)30-17-8-10-34-14-17/h1-6,11-13,17,20,24H,7-10,14H2,(H,28,29,30)/t17-,20-/m1/s1.
What are the key properties of (1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[[(3R)-oxolan-3-yl]amino]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
(1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[[(3R)-oxolan-3-yl]amino]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one has a molecular weight of 479.49 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[[(3R)-oxolan-3-yl]amino]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is sourced from PubChem (CID 122617116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).