(3R,4R)-1-[2-[2-amino-4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]propan-2-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol

C22H28FN5O4 — CID 70791075

IUPAC(3R,4R)-1-[2-[2-amino-4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]propan-2-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
SMILESCC(C)(c1c(Oc2ccc([N+](=O)[O-])cc2F)ccnc1N)N1C[C@@H](O)[C@H](N2CCCC2)C1
InChIInChI=1S/C22H28FN5O4/c1-22(2,27-12-16(17(29)13-27)26-9-3-4-10-26)20-19(7-8-25-21(20)24)32-18-6-5-14(28(30)31)11-15(18)23/h5-8,11,16-17,29H,3-4,9-10,12-13H2,1-2H3,(H2,24,25)/t16-,17-/m1/s1
InChIKeyRAUWDYDTBVRTBR-IAGOWNOFSA-N
MW445.50 g/mol
LogP2.88
Rot. Bonds6

About (3R,4R)-1-[2-[2-amino-4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]propan-2-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol

(3R,4R)-1-[2-[2-amino-4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]propan-2-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol (PubChem CID 70791075) has the molecular formula C22H28FN5O4 and a molecular weight of 445.50 g/mol. Its IUPAC name is (3R,4R)-1-[2-[2-amino-4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]propan-2-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[2-[2-amino-4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]propan-2-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
PubChem CID70791075
Molecular FormulaC22H28FN5O4
Molecular Weight445.50 g/mol
Exact Mass445.21
IUPAC Name(3R,4R)-1-[2-[2-amino-4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]propan-2-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
SMILESCC(C)(c1c(Oc2ccc([N+](=O)[O-])cc2F)ccnc1N)N1C[C@@H](O)[C@H](N2CCCC2)C1
InChIInChI=1S/C22H28FN5O4/c1-22(2,27-12-16(17(29)13-27)26-9-3-4-10-26)20-19(7-8-25-21(20)24)32-18-6-5-14(28(30)31)11-15(18)23/h5-8,11,16-17,29H,3-4,9-10,12-13H2,1-2H3,(H2,24,25)/t16-,17-/m1/s1
InChIKeyRAUWDYDTBVRTBR-IAGOWNOFSA-N
XLogP2.88
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-[2-amino-4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]propan-2-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-[2-[2-amino-4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]propan-2-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol (CID 70791075) is (3R,4R)-1-[2-[2-amino-4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]propan-2-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[2-[2-amino-4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]propan-2-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-[2-[2-amino-4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]propan-2-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol is CC(C)(c1c(Oc2ccc([N+](=O)[O-])cc2F)ccnc1N)N1C[C@@H](O)[C@H](N2CCCC2)C1.
What is the InChIKey of (3R,4R)-1-[2-[2-amino-4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]propan-2-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol?
The InChIKey is RAUWDYDTBVRTBR-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H28FN5O4/c1-22(2,27-12-16(17(29)13-27)26-9-3-4-10-26)20-19(7-8-25-21(20)24)32-18-6-5-14(28(30)31)11-15(18)23/h5-8,11,16-17,29H,3-4,9-10,12-13H2,1-2H3,(H2,24,25)/t16-,17-/m1/s1.
What are the key properties of (3R,4R)-1-[2-[2-amino-4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]propan-2-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol?
(3R,4R)-1-[2-[2-amino-4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]propan-2-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol has a molecular weight of 445.50 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-[2-amino-4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]propan-2-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol is sourced from PubChem (CID 70791075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).