N-cyano-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide

C23H20FN5O2 — CID 90420560

IUPACN-cyano-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC4CN(C(=O)NC#N)CC4C3)cc12
InChIInChI=1S/C23H20FN5O2/c1-31-21-3-2-16(24)8-18(21)17-4-5-26-22-19(17)9-20(28-22)13-6-14-10-29(11-15(14)7-13)23(30)27-12-25/h2-6,8-9,14-15H,7,10-11H2,1H3,(H,26,28)(H,27,30)
InChIKeyOLYNFERQAONRFW-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.90
Rot. Bonds3

About N-cyano-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide

N-cyano-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide (PubChem CID 90420560) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is N-cyano-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-cyano-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
PubChem CID90420560
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC NameN-cyano-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC4CN(C(=O)NC#N)CC4C3)cc12
InChIInChI=1S/C23H20FN5O2/c1-31-21-3-2-16(24)8-18(21)17-4-5-26-22-19(17)9-20(28-22)13-6-14-10-29(11-15(14)7-13)23(30)27-12-25/h2-6,8-9,14-15H,7,10-11H2,1H3,(H,26,28)(H,27,30)
InChIKeyOLYNFERQAONRFW-UHFFFAOYSA-N
XLogP3.90
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze N-cyano-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide with MolForge

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Related Compounds

2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 90412597
3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxamide
CID 90421317
2-[5-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid
CID 90412399
N-cyano-4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 90420079
N-cyclohexyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 90421015
2-[(6R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]acetic acid
CID 90419880
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-phenyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 118897318
3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]propane-1,2-diol
CID 90421476
N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 90419763
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one
CID 90413654
methyl 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate
CID 139208113
1-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methylurea
CID 90419827

Frequently Asked Questions

What is the IUPAC name of N-cyano-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The IUPAC name of N-cyano-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide (CID 90420560) is N-cyano-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide.
What is the SMILES notation for N-cyano-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The canonical SMILES for N-cyano-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC4CN(C(=O)NC#N)CC4C3)cc12.
What is the InChIKey of N-cyano-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The InChIKey is OLYNFERQAONRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-31-21-3-2-16(24)8-18(21)17-4-5-26-22-19(17)9-20(28-22)13-6-14-10-29(11-15(14)7-13)23(30)27-12-25/h2-6,8-9,14-15H,7,10-11H2,1H3,(H,26,28)(H,27,30).
What are the key properties of N-cyano-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
N-cyano-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide has a molecular weight of 417.44 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide is sourced from PubChem (CID 90420560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).