[3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]urea

C22H23F2N5O4 — CID 139464416

IUPAC[3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]urea
SMILESCO[C@@]1(c2cc(C(F)F)cc(-c3cn(C4COC4)c4cnc(NC(N)=O)cc34)n2)CCOC1
InChIInChI=1S/C22H23F2N5O4/c1-31-22(2-3-32-11-22)18-5-12(20(23)24)4-16(27-18)15-8-29(13-9-33-10-13)17-7-26-19(6-14(15)17)28-21(25)30/h4-8,13,20H,2-3,9-11H2,1H3,(H3,25,26,28,30)/t22-/m0/s1
InChIKeyQALMWXCJXHGGDQ-QFIPXVFZSA-N
MW459.45 g/mol
LogP3.36
Rot. Bonds6

About [3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]urea

[3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]urea (PubChem CID 139464416) has the molecular formula C22H23F2N5O4 and a molecular weight of 459.45 g/mol. Its IUPAC name is [3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]urea.

Molecular Properties

Compound Name[3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]urea
PubChem CID139464416
Molecular FormulaC22H23F2N5O4
Molecular Weight459.45 g/mol
Exact Mass459.17
IUPAC Name[3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]urea
SMILESCO[C@@]1(c2cc(C(F)F)cc(-c3cn(C4COC4)c4cnc(NC(N)=O)cc34)n2)CCOC1
InChIInChI=1S/C22H23F2N5O4/c1-31-22(2-3-32-11-22)18-5-12(20(23)24)4-16(27-18)15-8-29(13-9-33-10-13)17-7-26-19(6-14(15)17)28-21(25)30/h4-8,13,20H,2-3,9-11H2,1H3,(H3,25,26,28,30)/t22-/m0/s1
InChIKeyQALMWXCJXHGGDQ-QFIPXVFZSA-N
XLogP3.36
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]urea?
The IUPAC name of [3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]urea (CID 139464416) is [3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]urea.
What is the SMILES notation for [3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]urea?
The canonical SMILES for [3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]urea is CO[C@@]1(c2cc(C(F)F)cc(-c3cn(C4COC4)c4cnc(NC(N)=O)cc34)n2)CCOC1.
What is the InChIKey of [3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]urea?
The InChIKey is QALMWXCJXHGGDQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23F2N5O4/c1-31-22(2-3-32-11-22)18-5-12(20(23)24)4-16(27-18)15-8-29(13-9-33-10-13)17-7-26-19(6-14(15)17)28-21(25)30/h4-8,13,20H,2-3,9-11H2,1H3,(H3,25,26,28,30)/t22-/m0/s1.
What are the key properties of [3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]urea?
[3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]urea has a molecular weight of 459.45 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]urea is sourced from PubChem (CID 139464416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).