1-[3-[4-(difluoromethyl)-6-[(3S)-3-(hydroxymethyl)oxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one

C22H23F2N3O3 — CID 159795695

IUPAC1-[3-[4-(difluoromethyl)-6-[(3S)-3-(hydroxymethyl)oxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one
SMILESCC(=O)Cc1cc2c(-c3cc(C(F)F)cc([C@]4(CO)CCOC4)n3)cn(C)c2cn1
InChIInChI=1S/C22H23F2N3O3/c1-13(29)5-15-8-16-17(10-27(2)19(16)9-25-15)18-6-14(21(23)24)7-20(26-18)22(11-28)3-4-30-12-22/h6-10,21,28H,3-5,11-12H2,1-2H3/t22-/m0/s1
InChIKeyDOZNFTWGTCIOSB-QFIPXVFZSA-N
MW415.44 g/mol
LogP3.35
Rot. Bonds6

About 1-[3-[4-(difluoromethyl)-6-[(3S)-3-(hydroxymethyl)oxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one

1-[3-[4-(difluoromethyl)-6-[(3S)-3-(hydroxymethyl)oxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one (PubChem CID 159795695) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol. Its IUPAC name is 1-[3-[4-(difluoromethyl)-6-[(3S)-3-(hydroxymethyl)oxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-[4-(difluoromethyl)-6-[(3S)-3-(hydroxymethyl)oxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one
PubChem CID159795695
Molecular FormulaC22H23F2N3O3
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC Name1-[3-[4-(difluoromethyl)-6-[(3S)-3-(hydroxymethyl)oxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one
SMILESCC(=O)Cc1cc2c(-c3cc(C(F)F)cc([C@]4(CO)CCOC4)n3)cn(C)c2cn1
InChIInChI=1S/C22H23F2N3O3/c1-13(29)5-15-8-16-17(10-27(2)19(16)9-25-15)18-6-14(21(23)24)7-20(26-18)22(11-28)3-4-30-12-22/h6-10,21,28H,3-5,11-12H2,1-2H3/t22-/m0/s1
InChIKeyDOZNFTWGTCIOSB-QFIPXVFZSA-N
XLogP3.35
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[4-(difluoromethyl)-6-[(3S)-3-(hydroxymethyl)oxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(difluoromethyl)-6-[(3S)-3-(hydroxymethyl)oxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one?
The IUPAC name of 1-[3-[4-(difluoromethyl)-6-[(3S)-3-(hydroxymethyl)oxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one (CID 159795695) is 1-[3-[4-(difluoromethyl)-6-[(3S)-3-(hydroxymethyl)oxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one.
What is the SMILES notation for 1-[3-[4-(difluoromethyl)-6-[(3S)-3-(hydroxymethyl)oxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one?
The canonical SMILES for 1-[3-[4-(difluoromethyl)-6-[(3S)-3-(hydroxymethyl)oxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one is CC(=O)Cc1cc2c(-c3cc(C(F)F)cc([C@]4(CO)CCOC4)n3)cn(C)c2cn1.
What is the InChIKey of 1-[3-[4-(difluoromethyl)-6-[(3S)-3-(hydroxymethyl)oxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one?
The InChIKey is DOZNFTWGTCIOSB-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23F2N3O3/c1-13(29)5-15-8-16-17(10-27(2)19(16)9-25-15)18-6-14(21(23)24)7-20(26-18)22(11-28)3-4-30-12-22/h6-10,21,28H,3-5,11-12H2,1-2H3/t22-/m0/s1.
What are the key properties of 1-[3-[4-(difluoromethyl)-6-[(3S)-3-(hydroxymethyl)oxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one?
1-[3-[4-(difluoromethyl)-6-[(3S)-3-(hydroxymethyl)oxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one has a molecular weight of 415.44 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(difluoromethyl)-6-[(3S)-3-(hydroxymethyl)oxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one is sourced from PubChem (CID 159795695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).