N-[(3R)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide

C24H22FN7O2 — CID 126642371

IUPACN-[(3R)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C1
InChIInChI=1S/C24H22FN7O2/c1-14(33)28-16-5-3-8-31(13-16)21-7-9-32(30-21)20-10-18(29-19-12-27-24(34)23(19)20)22-15(11-26)4-2-6-17(22)25/h2,4,6-7,9-10,16H,3,5,8,12-13H2,1H3,(H,27,34)(H,28,33)/t16-/m1/s1
InChIKeyMEGVQHGAYMOIKX-MRXNPFEDSA-N
MW459.49 g/mol
LogP2.29
Rot. Bonds4

About N-[(3R)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide

N-[(3R)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide (PubChem CID 126642371) has the molecular formula C24H22FN7O2 and a molecular weight of 459.49 g/mol. Its IUPAC name is N-[(3R)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide
PubChem CID126642371
Molecular FormulaC24H22FN7O2
Molecular Weight459.49 g/mol
Exact Mass459.18
IUPAC NameN-[(3R)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C1
InChIInChI=1S/C24H22FN7O2/c1-14(33)28-16-5-3-8-31(13-16)21-7-9-32(30-21)20-10-18(29-19-12-27-24(34)23(19)20)22-15(11-26)4-2-6-17(22)25/h2,4,6-7,9-10,16H,3,5,8,12-13H2,1H3,(H,27,34)(H,28,33)/t16-/m1/s1
InChIKeyMEGVQHGAYMOIKX-MRXNPFEDSA-N
XLogP2.29
TPSA115.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide?
The IUPAC name of N-[(3R)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide (CID 126642371) is N-[(3R)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide is CC(=O)N[C@@H]1CCCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C1.
What is the InChIKey of N-[(3R)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide?
The InChIKey is MEGVQHGAYMOIKX-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H22FN7O2/c1-14(33)28-16-5-3-8-31(13-16)21-7-9-32(30-21)20-10-18(29-19-12-27-24(34)23(19)20)22-15(11-26)4-2-6-17(22)25/h2,4,6-7,9-10,16H,3,5,8,12-13H2,1H3,(H,27,34)(H,28,33)/t16-/m1/s1.
What are the key properties of N-[(3R)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide?
N-[(3R)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide has a molecular weight of 459.49 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide is sourced from PubChem (CID 126642371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).