N-[3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide

C21H22F2N4O3 — CID 139464925

IUPACN-[3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILESCO[C@@]1(c2cc(C(F)F)cc(-c3cn(C)c4cnc(NC(C)=O)cc34)n2)CCOC1
InChIInChI=1S/C21H22F2N4O3/c1-12(28)25-19-8-14-15(10-27(2)17(14)9-24-19)16-6-13(20(22)23)7-18(26-16)21(29-3)4-5-30-11-21/h6-10,20H,4-5,11H2,1-3H3,(H,24,25,28)/t21-/m0/s1
InChIKeyILTGYLZKYSOWEF-NRFANRHFSA-N
MW416.43 g/mol
LogP3.79
Rot. Bonds5

About N-[3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide

N-[3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide (PubChem CID 139464925) has the molecular formula C21H22F2N4O3 and a molecular weight of 416.43 g/mol. Its IUPAC name is N-[3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
PubChem CID139464925
Molecular FormulaC21H22F2N4O3
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC NameN-[3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILESCO[C@@]1(c2cc(C(F)F)cc(-c3cn(C)c4cnc(NC(C)=O)cc34)n2)CCOC1
InChIInChI=1S/C21H22F2N4O3/c1-12(28)25-19-8-14-15(10-27(2)17(14)9-24-19)16-6-13(20(22)23)7-18(26-16)21(29-3)4-5-30-11-21/h6-10,20H,4-5,11H2,1-3H3,(H,24,25,28)/t21-/m0/s1
InChIKeyILTGYLZKYSOWEF-NRFANRHFSA-N
XLogP3.79
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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 14.4
CID 139464285
US20190276450, Example 7
CID 139464452
US20190276450, Example 5
CID 139464503
US20190276450, Example 6.3
CID 139464615
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
WO2022109580, Example 1
CID 163377510
1-[3-[7-[2-Amino-6-(methoxymethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 44546689

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
The IUPAC name of N-[3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide (CID 139464925) is N-[3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide.
What is the SMILES notation for N-[3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
The canonical SMILES for N-[3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide is CO[C@@]1(c2cc(C(F)F)cc(-c3cn(C)c4cnc(NC(C)=O)cc34)n2)CCOC1.
What is the InChIKey of N-[3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
The InChIKey is ILTGYLZKYSOWEF-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22F2N4O3/c1-12(28)25-19-8-14-15(10-27(2)17(14)9-24-19)16-6-13(20(22)23)7-18(26-16)21(29-3)4-5-30-11-21/h6-10,20H,4-5,11H2,1-3H3,(H,24,25,28)/t21-/m0/s1.
What are the key properties of N-[3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
N-[3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide has a molecular weight of 416.43 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide is sourced from PubChem (CID 139464925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).