(2R)-1-[6-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-azaspiro[3.3]heptan-2-yl]-2-hydroxypropan-1-one

C29H30F2N4O3 — CID 146486209

IUPAC(2R)-1-[6-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-azaspiro[3.3]heptan-2-yl]-2-hydroxypropan-1-one
SMILESC[C@@H](O)C(=O)N1CC2(CC(c3c(C4CCOCC4)n(-c4ccc(F)c(F)c4)c4cc5cn[nH]c5cc34)C2)C1
InChIInChI=1S/C29H30F2N4O3/c1-16(36)28(37)34-14-29(15-34)11-19(12-29)26-21-10-24-18(13-32-33-24)8-25(21)35(20-2-3-22(30)23(31)9-20)27(26)17-4-6-38-7-5-17/h2-3,8-10,13,16-17,19,36H,4-7,11-12,14-15H2,1H3,(H,32,33)/t16-/m1/s1
InChIKeyVHUYIEMBQFZWLM-MRXNPFEDSA-N
MW520.58 g/mol
LogP4.77
Rot. Bonds4

About (2R)-1-[6-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-azaspiro[3.3]heptan-2-yl]-2-hydroxypropan-1-one

(2R)-1-[6-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-azaspiro[3.3]heptan-2-yl]-2-hydroxypropan-1-one (PubChem CID 146486209) has the molecular formula C29H30F2N4O3 and a molecular weight of 520.58 g/mol. Its IUPAC name is (2R)-1-[6-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-azaspiro[3.3]heptan-2-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2R)-1-[6-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-azaspiro[3.3]heptan-2-yl]-2-hydroxypropan-1-one
PubChem CID146486209
Molecular FormulaC29H30F2N4O3
Molecular Weight520.58 g/mol
Exact Mass520.23
IUPAC Name(2R)-1-[6-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-azaspiro[3.3]heptan-2-yl]-2-hydroxypropan-1-one
SMILESC[C@@H](O)C(=O)N1CC2(CC(c3c(C4CCOCC4)n(-c4ccc(F)c(F)c4)c4cc5cn[nH]c5cc34)C2)C1
InChIInChI=1S/C29H30F2N4O3/c1-16(36)28(37)34-14-29(15-34)11-19(12-29)26-21-10-24-18(13-32-33-24)8-25(21)35(20-2-3-22(30)23(31)9-20)27(26)17-4-6-38-7-5-17/h2-3,8-10,13,16-17,19,36H,4-7,11-12,14-15H2,1H3,(H,32,33)/t16-/m1/s1
InChIKeyVHUYIEMBQFZWLM-MRXNPFEDSA-N
XLogP4.77
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[6-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-azaspiro[3.3]heptan-2-yl]-2-hydroxypropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[6-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-azaspiro[3.3]heptan-2-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2R)-1-[6-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-azaspiro[3.3]heptan-2-yl]-2-hydroxypropan-1-one (CID 146486209) is (2R)-1-[6-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-azaspiro[3.3]heptan-2-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2R)-1-[6-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-azaspiro[3.3]heptan-2-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2R)-1-[6-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-azaspiro[3.3]heptan-2-yl]-2-hydroxypropan-1-one is C[C@@H](O)C(=O)N1CC2(CC(c3c(C4CCOCC4)n(-c4ccc(F)c(F)c4)c4cc5cn[nH]c5cc34)C2)C1.
What is the InChIKey of (2R)-1-[6-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-azaspiro[3.3]heptan-2-yl]-2-hydroxypropan-1-one?
The InChIKey is VHUYIEMBQFZWLM-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H30F2N4O3/c1-16(36)28(37)34-14-29(15-34)11-19(12-29)26-21-10-24-18(13-32-33-24)8-25(21)35(20-2-3-22(30)23(31)9-20)27(26)17-4-6-38-7-5-17/h2-3,8-10,13,16-17,19,36H,4-7,11-12,14-15H2,1H3,(H,32,33)/t16-/m1/s1.
What are the key properties of (2R)-1-[6-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-azaspiro[3.3]heptan-2-yl]-2-hydroxypropan-1-one?
(2R)-1-[6-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-azaspiro[3.3]heptan-2-yl]-2-hydroxypropan-1-one has a molecular weight of 520.58 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[6-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-azaspiro[3.3]heptan-2-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 146486209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).