[1-[(1S)-2,2-difluorocyclopropyl]-3-[6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]pyrrolo[2,3-c]pyridin-5-yl]urea

C21H21F2N5O3 — CID 139464468

IUPAC[1-[(1S)-2,2-difluorocyclopropyl]-3-[6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]pyrrolo[2,3-c]pyridin-5-yl]urea
SMILESCO[C@@]1(c2cccc(-c3cn([C@H]4CC4(F)F)c4cnc(NC(N)=O)cc34)n2)CCOC1
InChIInChI=1S/C21H21F2N5O3/c1-30-20(5-6-31-11-20)16-4-2-3-14(26-16)13-10-28(17-8-21(17,22)23)15-9-25-18(7-12(13)15)27-19(24)29/h2-4,7,9-10,17H,5-6,8,11H2,1H3,(H3,24,25,27,29)/t17-,20-/m0/s1
InChIKeyXISLDXFCWSBFQH-PXNSSMCTSA-N
MW429.43 g/mol
LogP3.43
Rot. Bonds5

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

[1-[(1S)-2,2-difluorocyclopropyl]-3-[6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]pyrrolo[2,3-c]pyridin-5-yl]urea (PubChem CID 139464468) has the molecular formula C21H21F2N5O3 and a molecular weight of 429.43 g/mol. Its IUPAC name is [1-[(1S)-2,2-difluorocyclopropyl]-3-[6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]pyrrolo[2,3-c]pyridin-5-yl]urea.

Molecular Properties

Compound Name[1-[(1S)-2,2-difluorocyclopropyl]-3-[6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]pyrrolo[2,3-c]pyridin-5-yl]urea
PubChem CID139464468
Molecular FormulaC21H21F2N5O3
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC Name[1-[(1S)-2,2-difluorocyclopropyl]-3-[6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]pyrrolo[2,3-c]pyridin-5-yl]urea
SMILESCO[C@@]1(c2cccc(-c3cn([C@H]4CC4(F)F)c4cnc(NC(N)=O)cc34)n2)CCOC1
InChIInChI=1S/C21H21F2N5O3/c1-30-20(5-6-31-11-20)16-4-2-3-14(26-16)13-10-28(17-8-21(17,22)23)15-9-25-18(7-12(13)15)27-19(24)29/h2-4,7,9-10,17H,5-6,8,11H2,1H3,(H3,24,25,27,29)/t17-,20-/m0/s1
InChIKeyXISLDXFCWSBFQH-PXNSSMCTSA-N
XLogP3.43
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[(1S)-2,2-difluorocyclopropyl]-3-[6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]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

Related Compounds

N-[(3M)-3-{6-[(3R)-3-methoxyoxolan-3-yl]pyridin-2-yl}-1-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl]urea
CID 139464692
US20190276450, Example 5
CID 139464503
US20190276450, Example 2a.3
CID 139464718
US20190276450, Example 22.2
CID 139464759
US20190276450, Example 25
CID 139464788
US20190276450, Example 16
CID 139464855
N-[3-[4-(methoxymethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 139464910
US20190276450, Example 2.8
CID 139464925
WO2022109580, Example 1
CID 163377510
US20190276450, Example 16a
CID 139464814
N-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-6-(methoxymethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 137495464
US20190276450, Example 18a
CID 139464277

Frequently Asked Questions

What is the IUPAC name of [1-[(1S)-2,2-difluorocyclopropyl]-3-[6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]pyrrolo[2,3-c]pyridin-5-yl]urea?
The IUPAC name of [1-[(1S)-2,2-difluorocyclopropyl]-3-[6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]pyrrolo[2,3-c]pyridin-5-yl]urea (CID 139464468) is [1-[(1S)-2,2-difluorocyclopropyl]-3-[6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]pyrrolo[2,3-c]pyridin-5-yl]urea.
What is the SMILES notation for [1-[(1S)-2,2-difluorocyclopropyl]-3-[6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]pyrrolo[2,3-c]pyridin-5-yl]urea?
The canonical SMILES for [1-[(1S)-2,2-difluorocyclopropyl]-3-[6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]pyrrolo[2,3-c]pyridin-5-yl]urea is CO[C@@]1(c2cccc(-c3cn([C@H]4CC4(F)F)c4cnc(NC(N)=O)cc34)n2)CCOC1.
What is the InChIKey of [1-[(1S)-2,2-difluorocyclopropyl]-3-[6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]pyrrolo[2,3-c]pyridin-5-yl]urea?
The InChIKey is XISLDXFCWSBFQH-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H21F2N5O3/c1-30-20(5-6-31-11-20)16-4-2-3-14(26-16)13-10-28(17-8-21(17,22)23)15-9-25-18(7-12(13)15)27-19(24)29/h2-4,7,9-10,17H,5-6,8,11H2,1H3,(H3,24,25,27,29)/t17-,20-/m0/s1.
What are the key properties of [1-[(1S)-2,2-difluorocyclopropyl]-3-[6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]pyrrolo[2,3-c]pyridin-5-yl]urea?
[1-[(1S)-2,2-difluorocyclopropyl]-3-[6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]pyrrolo[2,3-c]pyridin-5-yl]urea has a molecular weight of 429.43 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1S)-2,2-difluorocyclopropyl]-3-[6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]pyrrolo[2,3-c]pyridin-5-yl]urea is sourced from PubChem (CID 139464468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).