(2S)-1-[4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one

C28H30F2N4O3 — CID 146521991

IUPAC(2S)-1-[4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one
SMILESC[C@H](O)C(=O)N1CCC(c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)CC1
InChIInChI=1S/C28H30F2N4O3/c1-16(35)28(36)33-8-4-17(5-9-33)26-21-14-24-19(15-31-32-24)12-25(21)34(20-2-3-22(29)23(30)13-20)27(26)18-6-10-37-11-7-18/h2-3,12-18,35H,4-11H2,1H3,(H,31,32)/t16-/m0/s1
InChIKeyABAXZZHGDHVOLL-INIZCTEOSA-N
MW508.57 g/mol
LogP4.77
Rot. Bonds4

About (2S)-1-[4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one

(2S)-1-[4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 146521991) has the molecular formula C28H30F2N4O3 and a molecular weight of 508.57 g/mol. Its IUPAC name is (2S)-1-[4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one
PubChem CID146521991
Molecular FormulaC28H30F2N4O3
Molecular Weight508.57 g/mol
Exact Mass508.23
IUPAC Name(2S)-1-[4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one
SMILESC[C@H](O)C(=O)N1CCC(c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)CC1
InChIInChI=1S/C28H30F2N4O3/c1-16(35)28(36)33-8-4-17(5-9-33)26-21-14-24-19(15-31-32-24)12-25(21)34(20-2-3-22(29)23(30)13-20)27(26)18-6-10-37-11-7-18/h2-3,12-18,35H,4-11H2,1H3,(H,31,32)/t16-/m0/s1
InChIKeyABAXZZHGDHVOLL-INIZCTEOSA-N
XLogP4.77
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2S)-1-[4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one (CID 146521991) is (2S)-1-[4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2S)-1-[4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2S)-1-[4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one is C[C@H](O)C(=O)N1CCC(c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)CC1.
What is the InChIKey of (2S)-1-[4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is ABAXZZHGDHVOLL-INIZCTEOSA-N. The full InChI is InChI=1S/C28H30F2N4O3/c1-16(35)28(36)33-8-4-17(5-9-33)26-21-14-24-19(15-31-32-24)12-25(21)34(20-2-3-22(29)23(30)13-20)27(26)18-6-10-37-11-7-18/h2-3,12-18,35H,4-11H2,1H3,(H,31,32)/t16-/m0/s1.
What are the key properties of (2S)-1-[4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
(2S)-1-[4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 508.57 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 (2S)-1-[4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 146521991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).