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

C22H23N5O4 — CID 139464615

IUPACN-[3-[4-(cyanomethoxy)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILESCO[C@@]1(c2cc(OCC#N)cc(-c3cn(C)c4cnc(NC(C)=O)cc34)n2)CCOC1
InChIInChI=1S/C22H23N5O4/c1-14(28)25-21-10-16-17(12-27(2)19(16)11-24-21)18-8-15(31-7-5-23)9-20(26-18)22(29-3)4-6-30-13-22/h8-12H,4,6-7,13H2,1-3H3,(H,24,25,28)/t22-/m0/s1
InChIKeyBAZUOTWJOJWISE-QFIPXVFZSA-N
MW421.46 g/mol
LogP2.76
Rot. Bonds6

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

N-[3-[4-(cyanomethoxy)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide (PubChem CID 139464615) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is N-[3-[4-(cyanomethoxy)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(cyanomethoxy)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
PubChem CID139464615
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC NameN-[3-[4-(cyanomethoxy)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILESCO[C@@]1(c2cc(OCC#N)cc(-c3cn(C)c4cnc(NC(C)=O)cc34)n2)CCOC1
InChIInChI=1S/C22H23N5O4/c1-14(28)25-21-10-16-17(12-27(2)19(16)11-24-21)18-8-15(31-7-5-23)9-20(26-18)22(29-3)4-6-30-13-22/h8-12H,4,6-7,13H2,1-3H3,(H,24,25,28)/t22-/m0/s1
InChIKeyBAZUOTWJOJWISE-QFIPXVFZSA-N
XLogP2.76
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(cyanomethoxy)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
The IUPAC name of N-[3-[4-(cyanomethoxy)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide (CID 139464615) is N-[3-[4-(cyanomethoxy)-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-(cyanomethoxy)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
The canonical SMILES for N-[3-[4-(cyanomethoxy)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide is CO[C@@]1(c2cc(OCC#N)cc(-c3cn(C)c4cnc(NC(C)=O)cc34)n2)CCOC1.
What is the InChIKey of N-[3-[4-(cyanomethoxy)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
The InChIKey is BAZUOTWJOJWISE-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-14(28)25-21-10-16-17(12-27(2)19(16)11-24-21)18-8-15(31-7-5-23)9-20(26-18)22(29-3)4-6-30-13-22/h8-12H,4,6-7,13H2,1-3H3,(H,24,25,28)/t22-/m0/s1.
What are the key properties of N-[3-[4-(cyanomethoxy)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
N-[3-[4-(cyanomethoxy)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide has a molecular weight of 421.46 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(cyanomethoxy)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide is sourced from PubChem (CID 139464615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).