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5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-ethyl-N-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide

C22H29F2N5O2 — CID 118613912

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-ethyl-N-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide
SMILESCCn1c(C(=O)NC(C)C)nc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C22H29F2N5O2/c1-4-29-19-10-28(9-18(19)27-21(29)22(30)26-12(2)3)14-8-17(25)20(31-11-14)15-7-13(23)5-6-16(15)24/h5-7,12,14,17,20H,4,8-11,25H2,1-3H3,(H,26,30)/t14-,17+,20-/m1/s1
InChIKeyCTOUAOMQNZOBQQ-CFLQYTFWSA-N
MW433.50 g/mol
LogP2.49
Rot. Bonds5

About 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-ethyl-N-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide

5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-ethyl-N-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide (PubChem CID 118613912) has the molecular formula C22H29F2N5O2 and a molecular weight of 433.50 g/mol. Its IUPAC name is 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-ethyl-N-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide.

Molecular Properties

Compound Name5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-ethyl-N-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide
PubChem CID118613912
Molecular FormulaC22H29F2N5O2
Molecular Weight433.50 g/mol
Exact Mass433.23
IUPAC Name5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-ethyl-N-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide
SMILESCCn1c(C(=O)NC(C)C)nc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C22H29F2N5O2/c1-4-29-19-10-28(9-18(19)27-21(29)22(30)26-12(2)3)14-8-17(25)20(31-11-14)15-7-13(23)5-6-16(15)24/h5-7,12,14,17,20H,4,8-11,25H2,1-3H3,(H,26,30)/t14-,17+,20-/m1/s1
InChIKeyCTOUAOMQNZOBQQ-CFLQYTFWSA-N
XLogP2.49
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-ethyl-N-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-ethyl-N-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide?
The IUPAC name of 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-ethyl-N-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide (CID 118613912) is 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-ethyl-N-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide.
What is the SMILES notation for 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-ethyl-N-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide?
The canonical SMILES for 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-ethyl-N-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide is CCn1c(C(=O)NC(C)C)nc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2.
What is the InChIKey of 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-ethyl-N-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide?
The InChIKey is CTOUAOMQNZOBQQ-CFLQYTFWSA-N. The full InChI is InChI=1S/C22H29F2N5O2/c1-4-29-19-10-28(9-18(19)27-21(29)22(30)26-12(2)3)14-8-17(25)20(31-11-14)15-7-13(23)5-6-16(15)24/h5-7,12,14,17,20H,4,8-11,25H2,1-3H3,(H,26,30)/t14-,17+,20-/m1/s1.
What are the key properties of 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-ethyl-N-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide?
5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-ethyl-N-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide has a molecular weight of 433.50 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-ethyl-N-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide is sourced from PubChem (CID 118613912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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