[6-(2,2-difluorocyclopropyl)imidazo[1,2-a]pyrimidin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone

C23H23F2N5O2 — CID 156533089

IUPAC[6-(2,2-difluorocyclopropyl)imidazo[1,2-a]pyrimidin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone
SMILESO=C(c1cn2cc(C3CC3(F)F)cnc2n1)N1CC[C@]2(Cc3ccccc3CN2)[C@H](O)C1
InChIInChI=1S/C23H23F2N5O2/c24-23(25)8-17(23)16-9-26-21-28-18(12-30(21)11-16)20(32)29-6-5-22(19(31)13-29)7-14-3-1-2-4-15(14)10-27-22/h1-4,9,11-12,17,19,27,31H,5-8,10,13H2/t17?,19-,22+/m1/s1
InChIKeySNRZOXWAONWHOQ-BIVZGKPNSA-N
MW439.47 g/mol
LogP2.14
Rot. Bonds2

About [6-(2,2-difluorocyclopropyl)imidazo[1,2-a]pyrimidin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone

[6-(2,2-difluorocyclopropyl)imidazo[1,2-a]pyrimidin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone (PubChem CID 156533089) has the molecular formula C23H23F2N5O2 and a molecular weight of 439.47 g/mol. Its IUPAC name is [6-(2,2-difluorocyclopropyl)imidazo[1,2-a]pyrimidin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name[6-(2,2-difluorocyclopropyl)imidazo[1,2-a]pyrimidin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone
PubChem CID156533089
Molecular FormulaC23H23F2N5O2
Molecular Weight439.47 g/mol
Exact Mass439.18
IUPAC Name[6-(2,2-difluorocyclopropyl)imidazo[1,2-a]pyrimidin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone
SMILESO=C(c1cn2cc(C3CC3(F)F)cnc2n1)N1CC[C@]2(Cc3ccccc3CN2)[C@H](O)C1
InChIInChI=1S/C23H23F2N5O2/c24-23(25)8-17(23)16-9-26-21-28-18(12-30(21)11-16)20(32)29-6-5-22(19(31)13-29)7-14-3-1-2-4-15(14)10-27-22/h1-4,9,11-12,17,19,27,31H,5-8,10,13H2/t17?,19-,22+/m1/s1
InChIKeySNRZOXWAONWHOQ-BIVZGKPNSA-N
XLogP2.14
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(2,2-difluorocyclopropyl)imidazo[1,2-a]pyrimidin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone?
The IUPAC name of [6-(2,2-difluorocyclopropyl)imidazo[1,2-a]pyrimidin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone (CID 156533089) is [6-(2,2-difluorocyclopropyl)imidazo[1,2-a]pyrimidin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for [6-(2,2-difluorocyclopropyl)imidazo[1,2-a]pyrimidin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for [6-(2,2-difluorocyclopropyl)imidazo[1,2-a]pyrimidin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone is O=C(c1cn2cc(C3CC3(F)F)cnc2n1)N1CC[C@]2(Cc3ccccc3CN2)[C@H](O)C1.
What is the InChIKey of [6-(2,2-difluorocyclopropyl)imidazo[1,2-a]pyrimidin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone?
The InChIKey is SNRZOXWAONWHOQ-BIVZGKPNSA-N. The full InChI is InChI=1S/C23H23F2N5O2/c24-23(25)8-17(23)16-9-26-21-28-18(12-30(21)11-16)20(32)29-6-5-22(19(31)13-29)7-14-3-1-2-4-15(14)10-27-22/h1-4,9,11-12,17,19,27,31H,5-8,10,13H2/t17?,19-,22+/m1/s1.
What are the key properties of [6-(2,2-difluorocyclopropyl)imidazo[1,2-a]pyrimidin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone?
[6-(2,2-difluorocyclopropyl)imidazo[1,2-a]pyrimidin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone has a molecular weight of 439.47 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,2-difluorocyclopropyl)imidazo[1,2-a]pyrimidin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 156533089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).