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

C22H26F2N6O — CID 118614123

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]-N-methyloxan-3-amine
SMILESCCn1c(-c2ccn[nH]2)nc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](NC)C1)C2
InChIInChI=1S/C22H26F2N6O/c1-3-30-20-11-29(10-19(20)27-22(30)17-6-7-26-28-17)14-9-18(25-2)21(31-12-14)15-8-13(23)4-5-16(15)24/h4-8,14,18,21,25H,3,9-12H2,1-2H3,(H,26,28)/t14-,18+,21-/m1/s1
InChIKeyYNFYILSLLUUJCW-YMTYPPQLSA-N
MW428.49 g/mol
LogP3.01
Rot. Bonds5

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]-N-methyloxan-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]-N-methyloxan-3-amine (PubChem CID 118614123) has the molecular formula C22H26F2N6O and a molecular weight of 428.49 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]-N-methyloxan-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]-N-methyloxan-3-amine
PubChem CID118614123
Molecular FormulaC22H26F2N6O
Molecular Weight428.49 g/mol
Exact Mass428.21
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]-N-methyloxan-3-amine
SMILESCCn1c(-c2ccn[nH]2)nc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](NC)C1)C2
InChIInChI=1S/C22H26F2N6O/c1-3-30-20-11-29(10-19(20)27-22(30)17-6-7-26-28-17)14-9-18(25-2)21(31-12-14)15-8-13(23)4-5-16(15)24/h4-8,14,18,21,25H,3,9-12H2,1-2H3,(H,26,28)/t14-,18+,21-/m1/s1
InChIKeyYNFYILSLLUUJCW-YMTYPPQLSA-N
XLogP3.01
TPSA71.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.01
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]-N-methyloxan-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]-N-methyloxan-3-amine (CID 118614123) 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]-N-methyloxan-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]-N-methyloxan-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]-N-methyloxan-3-amine is CCn1c(-c2ccn[nH]2)nc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](NC)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]-N-methyloxan-3-amine?
The InChIKey is YNFYILSLLUUJCW-YMTYPPQLSA-N. The full InChI is InChI=1S/C22H26F2N6O/c1-3-30-20-11-29(10-19(20)27-22(30)17-6-7-26-28-17)14-9-18(25-2)21(31-12-14)15-8-13(23)4-5-16(15)24/h4-8,14,18,21,25H,3,9-12H2,1-2H3,(H,26,28)/t14-,18+,21-/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]-N-methyloxan-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]-N-methyloxan-3-amine has a molecular weight of 428.49 g/mol, XLogP of 3.01, 5 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]-N-methyloxan-3-amine is sourced from PubChem (CID 118614123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).