(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(6,7-dihydro-5H-1,2,4-triazepin-3-yl)-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine

C22H27F2N7O — CID 118614380

IUPAC(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(6,7-dihydro-5H-1,2,4-triazepin-3-yl)-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine
SMILESCCn1c(C2=NCCCN=N2)nc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C22H27F2N7O/c1-2-31-19-11-30(10-18(19)28-22(31)21-26-6-3-7-27-29-21)14-9-17(25)20(32-12-14)15-8-13(23)4-5-16(15)24/h4-5,8,14,17,20H,2-3,6-7,9-12,25H2,1H3/t14-,17+,20-/m1/s1
InChIKeyRMAHRUHBCCUYCM-CFLQYTFWSA-N
MW443.50 g/mol
LogP2.96
Rot. Bonds4

About (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(6,7-dihydro-5H-1,2,4-triazepin-3-yl)-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(6,7-dihydro-5H-1,2,4-triazepin-3-yl)-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine (PubChem CID 118614380) has the molecular formula C22H27F2N7O and a molecular weight of 443.50 g/mol. Its IUPAC name is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(6,7-dihydro-5H-1,2,4-triazepin-3-yl)-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(6,7-dihydro-5H-1,2,4-triazepin-3-yl)-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine
PubChem CID118614380
Molecular FormulaC22H27F2N7O
Molecular Weight443.50 g/mol
Exact Mass443.22
IUPAC Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(6,7-dihydro-5H-1,2,4-triazepin-3-yl)-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine
SMILESCCn1c(C2=NCCCN=N2)nc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C22H27F2N7O/c1-2-31-19-11-30(10-18(19)28-22(31)21-26-6-3-7-27-29-21)14-9-17(25)20(32-12-14)15-8-13(23)4-5-16(15)24/h4-5,8,14,17,20H,2-3,6-7,9-12,25H2,1H3/t14-,17+,20-/m1/s1
InChIKeyRMAHRUHBCCUYCM-CFLQYTFWSA-N
XLogP2.96
TPSA93.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(6,7-dihydro-5H-1,2,4-triazepin-3-yl)-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(6,7-dihydro-5H-1,2,4-triazepin-3-yl)-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine?
The IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(6,7-dihydro-5H-1,2,4-triazepin-3-yl)-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine (CID 118614380) is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(6,7-dihydro-5H-1,2,4-triazepin-3-yl)-3-ethyl-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-[2-(6,7-dihydro-5H-1,2,4-triazepin-3-yl)-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(6,7-dihydro-5H-1,2,4-triazepin-3-yl)-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine is CCn1c(C2=NCCCN=N2)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-[2-(6,7-dihydro-5H-1,2,4-triazepin-3-yl)-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine?
The InChIKey is RMAHRUHBCCUYCM-CFLQYTFWSA-N. The full InChI is InChI=1S/C22H27F2N7O/c1-2-31-19-11-30(10-18(19)28-22(31)21-26-6-3-7-27-29-21)14-9-17(25)20(32-12-14)15-8-13(23)4-5-16(15)24/h4-5,8,14,17,20H,2-3,6-7,9-12,25H2,1H3/t14-,17+,20-/m1/s1.
What are the key properties of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(6,7-dihydro-5H-1,2,4-triazepin-3-yl)-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine?
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(6,7-dihydro-5H-1,2,4-triazepin-3-yl)-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine has a molecular weight of 443.50 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(6,7-dihydro-5H-1,2,4-triazepin-3-yl)-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine is sourced from PubChem (CID 118614380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).