1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-one

C25H27FN4O3 — CID 146486226

IUPAC1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-one
SMILESCC(C)c1c(CCC(=O)N2C[C@@H](O)[C@H](O)C2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C25H27FN4O3/c1-14(2)25-18(7-8-24(33)29-12-22(31)23(32)13-29)19-10-20-15(11-27-28-20)9-21(19)30(25)17-5-3-16(26)4-6-17/h3-6,9-11,14,22-23,31-32H,7-8,12-13H2,1-2H3,(H,27,28)/t22-,23-/m1/s1
InChIKeyRIKQTQMHZRRGOG-DHIUTWEWSA-N
MW450.51 g/mol
LogP3.27
Rot. Bonds5

About 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-one

1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-one (PubChem CID 146486226) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-one
PubChem CID146486226
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-one
SMILESCC(C)c1c(CCC(=O)N2C[C@@H](O)[C@H](O)C2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C25H27FN4O3/c1-14(2)25-18(7-8-24(33)29-12-22(31)23(32)13-29)19-10-20-15(11-27-28-20)9-21(19)30(25)17-5-3-16(26)4-6-17/h3-6,9-11,14,22-23,31-32H,7-8,12-13H2,1-2H3,(H,27,28)/t22-,23-/m1/s1
InChIKeyRIKQTQMHZRRGOG-DHIUTWEWSA-N
XLogP3.27
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-one?
The IUPAC name of 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-one (CID 146486226) is 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-one?
The canonical SMILES for 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-one is CC(C)c1c(CCC(=O)N2C[C@@H](O)[C@H](O)C2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-one?
The InChIKey is RIKQTQMHZRRGOG-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-14(2)25-18(7-8-24(33)29-12-22(31)23(32)13-29)19-10-20-15(11-27-28-20)9-21(19)30(25)17-5-3-16(26)4-6-17/h3-6,9-11,14,22-23,31-32H,7-8,12-13H2,1-2H3,(H,27,28)/t22-,23-/m1/s1.
What are the key properties of 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-one?
1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-one has a molecular weight of 450.51 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-one is sourced from PubChem (CID 146486226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).