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

C23H21F2N5O3 — CID 139464718

IUPACN-[3-[4-cyano-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILESCO[C@@]1(c2cc(C#N)cc(-c3cn([C@@H]4CC4(F)F)c4cnc(NC(C)=O)cc34)n2)CCOC1
InChIInChI=1S/C23H21F2N5O3/c1-13(31)28-21-7-15-16(11-30(18(15)10-27-21)20-8-23(20,24)25)17-5-14(9-26)6-19(29-17)22(32-2)3-4-33-12-22/h5-7,10-11,20H,3-4,8,12H2,1-2H3,(H,27,28,31)/t20-,22+/m1/s1
InChIKeyNXAXZSWHTKOAJC-IRLDBZIGSA-N
MW453.45 g/mol
LogP3.77
Rot. Bonds5

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

N-[3-[4-cyano-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-c]pyridin-5-yl]acetamide (PubChem CID 139464718) has the molecular formula C23H21F2N5O3 and a molecular weight of 453.45 g/mol. Its IUPAC name is N-[3-[4-cyano-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-c]pyridin-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-[4-cyano-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-c]pyridin-5-yl]acetamide
PubChem CID139464718
Molecular FormulaC23H21F2N5O3
Molecular Weight453.45 g/mol
Exact Mass453.16
IUPAC NameN-[3-[4-cyano-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILESCO[C@@]1(c2cc(C#N)cc(-c3cn([C@@H]4CC4(F)F)c4cnc(NC(C)=O)cc34)n2)CCOC1
InChIInChI=1S/C23H21F2N5O3/c1-13(31)28-21-7-15-16(11-30(18(15)10-27-21)20-8-23(20,24)25)17-5-14(9-26)6-19(29-17)22(32-2)3-4-33-12-22/h5-7,10-11,20H,3-4,8,12H2,1-2H3,(H,27,28,31)/t20-,22+/m1/s1
InChIKeyNXAXZSWHTKOAJC-IRLDBZIGSA-N
XLogP3.77
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-[4-cyano-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-c]pyridin-5-yl]acetamide with MolForge

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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 5
CID 139464503
US20190276450, Example 6.3
CID 139464615
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
US20190276450, Example 16a
CID 139464814
US20190276450, Example 18a
CID 139464277
US20190276450, Example 12b.4
CID 139464416
US20190276450, Example 1.3
CID 139464468

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-cyano-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-c]pyridin-5-yl]acetamide?
The IUPAC name of N-[3-[4-cyano-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-c]pyridin-5-yl]acetamide (CID 139464718) is N-[3-[4-cyano-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-c]pyridin-5-yl]acetamide.
What is the SMILES notation for N-[3-[4-cyano-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-c]pyridin-5-yl]acetamide?
The canonical SMILES for N-[3-[4-cyano-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-c]pyridin-5-yl]acetamide is CO[C@@]1(c2cc(C#N)cc(-c3cn([C@@H]4CC4(F)F)c4cnc(NC(C)=O)cc34)n2)CCOC1.
What is the InChIKey of N-[3-[4-cyano-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-c]pyridin-5-yl]acetamide?
The InChIKey is NXAXZSWHTKOAJC-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H21F2N5O3/c1-13(31)28-21-7-15-16(11-30(18(15)10-27-21)20-8-23(20,24)25)17-5-14(9-26)6-19(29-17)22(32-2)3-4-33-12-22/h5-7,10-11,20H,3-4,8,12H2,1-2H3,(H,27,28,31)/t20-,22+/m1/s1.
What are the key properties of N-[3-[4-cyano-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-c]pyridin-5-yl]acetamide?
N-[3-[4-cyano-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-c]pyridin-5-yl]acetamide has a molecular weight of 453.45 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-cyano-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-c]pyridin-5-yl]acetamide is sourced from PubChem (CID 139464718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).