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

C27H27F2N5O3 — CID 122617331

IUPAC(1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
SMILESCOC[C@H]1CCCN1c1ncc(-c2ccc3c(=O)n4n(c3c2)[C@H](c2ccccc2OC(F)F)CC4)cn1
InChIInChI=1S/C27H27F2N5O3/c1-36-16-19-5-4-11-32(19)27-30-14-18(15-31-27)17-8-9-21-23(13-17)34-22(10-12-33(34)25(21)35)20-6-2-3-7-24(20)37-26(28)29/h2-3,6-9,13-15,19,22,26H,4-5,10-12,16H2,1H3/t19-,22+/m1/s1
InChIKeyYDNCZKSWYIUXKQ-KNQAVFIVSA-N
MW507.54 g/mol
LogP4.47
Rot. Bonds7

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

(1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (PubChem CID 122617331) has the molecular formula C27H27F2N5O3 and a molecular weight of 507.54 g/mol. Its IUPAC name is (1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one.

Molecular Properties

Compound Name(1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
PubChem CID122617331
Molecular FormulaC27H27F2N5O3
Molecular Weight507.54 g/mol
Exact Mass507.21
IUPAC Name(1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
SMILESCOC[C@H]1CCCN1c1ncc(-c2ccc3c(=O)n4n(c3c2)[C@H](c2ccccc2OC(F)F)CC4)cn1
InChIInChI=1S/C27H27F2N5O3/c1-36-16-19-5-4-11-32(19)27-30-14-18(15-31-27)17-8-9-21-23(13-17)34-22(10-12-33(34)25(21)35)20-6-2-3-7-24(20)37-26(28)29/h2-3,6-9,13-15,19,22,26H,4-5,10-12,16H2,1H3/t19-,22+/m1/s1
InChIKeyYDNCZKSWYIUXKQ-KNQAVFIVSA-N
XLogP4.47
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The IUPAC name of (1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (CID 122617331) is (1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one.
What is the SMILES notation for (1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The canonical SMILES for (1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is COC[C@H]1CCCN1c1ncc(-c2ccc3c(=O)n4n(c3c2)[C@H](c2ccccc2OC(F)F)CC4)cn1.
What is the InChIKey of (1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The InChIKey is YDNCZKSWYIUXKQ-KNQAVFIVSA-N. The full InChI is InChI=1S/C27H27F2N5O3/c1-36-16-19-5-4-11-32(19)27-30-14-18(15-31-27)17-8-9-21-23(13-17)34-22(10-12-33(34)25(21)35)20-6-2-3-7-24(20)37-26(28)29/h2-3,6-9,13-15,19,22,26H,4-5,10-12,16H2,1H3/t19-,22+/m1/s1.
What are the key properties of (1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
(1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one has a molecular weight of 507.54 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is sourced from PubChem (CID 122617331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).