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

C21H24F2N6O — CID 118614003

IUPAC(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine
SMILESCCn1c(-c2ccn[nH]2)nc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C21H24F2N6O/c1-2-29-19-10-28(9-18(19)26-21(29)17-5-6-25-27-17)13-8-16(24)20(30-11-13)14-7-12(22)3-4-15(14)23/h3-7,13,16,20H,2,8-11,24H2,1H3,(H,25,27)/t13-,16+,20-/m1/s1
InChIKeyKTNBBGNDWSGVGH-JOTOCRJQSA-N
MW414.46 g/mol
LogP2.74
Rot. Bonds4

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

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine (PubChem CID 118614003) has the molecular formula C21H24F2N6O and a molecular weight of 414.46 g/mol. Its IUPAC name is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine
PubChem CID118614003
Molecular FormulaC21H24F2N6O
Molecular Weight414.46 g/mol
Exact Mass414.20
IUPAC Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine
SMILESCCn1c(-c2ccn[nH]2)nc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C21H24F2N6O/c1-2-29-19-10-28(9-18(19)26-21(29)17-5-6-25-27-17)13-8-16(24)20(30-11-13)14-7-12(22)3-4-15(14)23/h3-7,13,16,20H,2,8-11,24H2,1H3,(H,25,27)/t13-,16+,20-/m1/s1
InChIKeyKTNBBGNDWSGVGH-JOTOCRJQSA-N
XLogP2.74
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine?
The IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine (CID 118614003) is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine.
What is the SMILES notation for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine is CCn1c(-c2ccn[nH]2)nc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2.
What is the InChIKey of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine?
The InChIKey is KTNBBGNDWSGVGH-JOTOCRJQSA-N. The full InChI is InChI=1S/C21H24F2N6O/c1-2-29-19-10-28(9-18(19)26-21(29)17-5-6-25-27-17)13-8-16(24)20(30-11-13)14-7-12(22)3-4-15(14)23/h3-7,13,16,20H,2,8-11,24H2,1H3,(H,25,27)/t13-,16+,20-/m1/s1.
What are the key properties of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine?
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine has a molecular weight of 414.46 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine is sourced from PubChem (CID 118614003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).