(3S,5R)-2-(2,5-difluorophenyl)-5-(3-isocyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine

C17H17F2N5O — CID 88534372

IUPAC(3S,5R)-2-(2,5-difluorophenyl)-5-(3-isocyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
SMILES[C-]#[N+]c1n[nH]c2c1CN([C@H]1COC(c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C17H17F2N5O/c1-21-17-12-6-24(7-15(12)22-23-17)10-5-14(20)16(25-8-10)11-4-9(18)2-3-13(11)19/h2-4,10,14,16H,5-8,20H2,(H,22,23)/t10-,14+,16?/m1/s1
InChIKeyCOQBUFQAPOQDLJ-NMGSQIIKSA-N
MW345.35 g/mol
LogP2.41
Rot. Bonds2

About (3S,5R)-2-(2,5-difluorophenyl)-5-(3-isocyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine

(3S,5R)-2-(2,5-difluorophenyl)-5-(3-isocyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine (PubChem CID 88534372) has the molecular formula C17H17F2N5O and a molecular weight of 345.35 g/mol. Its IUPAC name is (3S,5R)-2-(2,5-difluorophenyl)-5-(3-isocyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine.

Molecular Properties

Compound Name(3S,5R)-2-(2,5-difluorophenyl)-5-(3-isocyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
PubChem CID88534372
Molecular FormulaC17H17F2N5O
Molecular Weight345.35 g/mol
Exact Mass345.14
IUPAC Name(3S,5R)-2-(2,5-difluorophenyl)-5-(3-isocyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
SMILES[C-]#[N+]c1n[nH]c2c1CN([C@H]1COC(c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C17H17F2N5O/c1-21-17-12-6-24(7-15(12)22-23-17)10-5-14(20)16(25-8-10)11-4-9(18)2-3-13(11)19/h2-4,10,14,16H,5-8,20H2,(H,22,23)/t10-,14+,16?/m1/s1
InChIKeyCOQBUFQAPOQDLJ-NMGSQIIKSA-N
XLogP2.41
TPSA71.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,5R)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 73346174
Desmethylsulfonyl-Omarigliptin
CID 24769723
(2R,3S,5S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 68845950
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-5-methyloxan-3-amine
CID 73051661
(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine
CID 144979077
(2R,3S,5R)-2-(4-chloro-2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 73346173
(2R,3S,5R)-2-(2-chloro-5-fluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 73349220
(2R,3S,5R)-2-(2,4-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 73350799
N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propanamide
CID 127035376
N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]cyclopropanecarboxamide
CID 127035377
N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanesulfonamide
CID 127035741
N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethanesulfonamide
CID 127035742

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-(2,5-difluorophenyl)-5-(3-isocyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The IUPAC name of (3S,5R)-2-(2,5-difluorophenyl)-5-(3-isocyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine (CID 88534372) is (3S,5R)-2-(2,5-difluorophenyl)-5-(3-isocyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine.
What is the SMILES notation for (3S,5R)-2-(2,5-difluorophenyl)-5-(3-isocyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The canonical SMILES for (3S,5R)-2-(2,5-difluorophenyl)-5-(3-isocyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine is [C-]#[N+]c1n[nH]c2c1CN([C@H]1COC(c3cc(F)ccc3F)[C@@H](N)C1)C2.
What is the InChIKey of (3S,5R)-2-(2,5-difluorophenyl)-5-(3-isocyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The InChIKey is COQBUFQAPOQDLJ-NMGSQIIKSA-N. The full InChI is InChI=1S/C17H17F2N5O/c1-21-17-12-6-24(7-15(12)22-23-17)10-5-14(20)16(25-8-10)11-4-9(18)2-3-13(11)19/h2-4,10,14,16H,5-8,20H2,(H,22,23)/t10-,14+,16?/m1/s1.
What are the key properties of (3S,5R)-2-(2,5-difluorophenyl)-5-(3-isocyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
(3S,5R)-2-(2,5-difluorophenyl)-5-(3-isocyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine has a molecular weight of 345.35 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-(2,5-difluorophenyl)-5-(3-isocyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine is sourced from PubChem (CID 88534372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).