(2R,3S,5R)-5-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine

C21H22F4N6O — CID 118614355

IUPAC(2R,3S,5R)-5-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine
SMILESCn1ccc(-c2nc3c(n2C(F)F)CN([C@H]2CO[C@H](c4cc(F)ccc4F)[C@@H](N)C2)C3)n1
InChIInChI=1S/C21H22F4N6O/c1-29-5-4-16(28-29)20-27-17-8-30(9-18(17)31(20)21(24)25)12-7-15(26)19(32-10-12)13-6-11(22)2-3-14(13)23/h2-6,12,15,19,21H,7-10,26H2,1H3/t12-,15+,19-/m1/s1
InChIKeyHIJSPLBEQXJKLY-XFHNUULXSA-N
MW450.44 g/mol
LogP3.13
Rot. Bonds4

About (2R,3S,5R)-5-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine

(2R,3S,5R)-5-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine (PubChem CID 118614355) has the molecular formula C21H22F4N6O and a molecular weight of 450.44 g/mol. Its IUPAC name is (2R,3S,5R)-5-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-5-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine
PubChem CID118614355
Molecular FormulaC21H22F4N6O
Molecular Weight450.44 g/mol
Exact Mass450.18
IUPAC Name(2R,3S,5R)-5-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine
SMILESCn1ccc(-c2nc3c(n2C(F)F)CN([C@H]2CO[C@H](c4cc(F)ccc4F)[C@@H](N)C2)C3)n1
InChIInChI=1S/C21H22F4N6O/c1-29-5-4-16(28-29)20-27-17-8-30(9-18(17)31(20)21(24)25)12-7-15(26)19(32-10-12)13-6-11(22)2-3-14(13)23/h2-6,12,15,19,21H,7-10,26H2,1H3/t12-,15+,19-/m1/s1
InChIKeyHIJSPLBEQXJKLY-XFHNUULXSA-N
XLogP3.13
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine?
The IUPAC name of (2R,3S,5R)-5-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine (CID 118614355) is (2R,3S,5R)-5-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R)-5-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-5-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine is Cn1ccc(-c2nc3c(n2C(F)F)CN([C@H]2CO[C@H](c4cc(F)ccc4F)[C@@H](N)C2)C3)n1.
What is the InChIKey of (2R,3S,5R)-5-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine?
The InChIKey is HIJSPLBEQXJKLY-XFHNUULXSA-N. The full InChI is InChI=1S/C21H22F4N6O/c1-29-5-4-16(28-29)20-27-17-8-30(9-18(17)31(20)21(24)25)12-7-15(26)19(32-10-12)13-6-11(22)2-3-14(13)23/h2-6,12,15,19,21H,7-10,26H2,1H3/t12-,15+,19-/m1/s1.
What are the key properties of (2R,3S,5R)-5-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine?
(2R,3S,5R)-5-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine has a molecular weight of 450.44 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine is sourced from PubChem (CID 118614355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).