1-[2-[7-fluoro-2-oxo-4-(2-tritylpyrazolo[4,3-b]pyridin-5-yl)oxy-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetyl]pyrrolidine-2-carbonitrile

C43H37FN6O3 — CID 176975367

IUPAC1-[2-[7-fluoro-2-oxo-4-(2-tritylpyrazolo[4,3-b]pyridin-5-yl)oxy-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)CN1C(=O)CC(Oc2ccc3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3n2)CCc2c(F)cccc21
InChIInChI=1S/C43H37FN6O3/c44-36-19-10-20-39-35(36)22-21-34(26-41(51)49(39)29-42(52)48-25-11-18-33(48)27-45)53-40-24-23-37-38(46-40)28-50(47-37)43(30-12-4-1-5-13-30,31-14-6-2-7-15-31)32-16-8-3-9-17-32/h1-10,12-17,19-20,23-24,28,33-34H,11,18,21-22,25-26,29H2
InChIKeyKKYYMKPOPIVSQW-UHFFFAOYSA-N
MW704.81 g/mol
LogP7.04
Rot. Bonds8

About 1-[2-[7-fluoro-2-oxo-4-(2-tritylpyrazolo[4,3-b]pyridin-5-yl)oxy-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetyl]pyrrolidine-2-carbonitrile

1-[2-[7-fluoro-2-oxo-4-(2-tritylpyrazolo[4,3-b]pyridin-5-yl)oxy-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 176975367) has the molecular formula C43H37FN6O3 and a molecular weight of 704.81 g/mol. Its IUPAC name is 1-[2-[7-fluoro-2-oxo-4-(2-tritylpyrazolo[4,3-b]pyridin-5-yl)oxy-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-[7-fluoro-2-oxo-4-(2-tritylpyrazolo[4,3-b]pyridin-5-yl)oxy-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetyl]pyrrolidine-2-carbonitrile
PubChem CID176975367
Molecular FormulaC43H37FN6O3
Molecular Weight704.81 g/mol
Exact Mass704.29
IUPAC Name1-[2-[7-fluoro-2-oxo-4-(2-tritylpyrazolo[4,3-b]pyridin-5-yl)oxy-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)CN1C(=O)CC(Oc2ccc3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3n2)CCc2c(F)cccc21
InChIInChI=1S/C43H37FN6O3/c44-36-19-10-20-39-35(36)22-21-34(26-41(51)49(39)29-42(52)48-25-11-18-33(48)27-45)53-40-24-23-37-38(46-40)28-50(47-37)43(30-12-4-1-5-13-30,31-14-6-2-7-15-31)32-16-8-3-9-17-32/h1-10,12-17,19-20,23-24,28,33-34H,11,18,21-22,25-26,29H2
InChIKeyKKYYMKPOPIVSQW-UHFFFAOYSA-N
XLogP7.04
TPSA104.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.81
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[2-(4-phenyltriazol-1-yl)acetyl]pyrrolidine-2-carbonitrile
CID 90655548
1-[2-(2'-oxospiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-1'-yl)acetyl]pyrrolidine-2-carbonitrile
CID 176975579
1'-[2-[(2S)-2-tert-butylpyrrolidin-1-yl]-2-oxoethyl]-3-(1-tritylpyrazolo[4,5-b]pyridin-5-yl)oxyspiro[cyclobutane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one
CID 176975389
(2S)-1-[(3R)-3-amino-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carbonitrile
CID 142948954
3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-(2-phenylpropan-2-yl)propanamide
CID 68684792
(2S)-1-(2-naphthalen-1-yloxyacetyl)pyrrolidine-2-carbonitrile
CID 73353424
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
(2S)-1-[2-[2-[3-[2-(2-fluorophenyl)ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile;oxalic acid
CID 44607037
1-[2-[3-[(6-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 178201856
1-[2-[2-[2-oxo-3-(2-phenylethyl)imidazol-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 174718999
(2S)-1-[2-[2-[3-[2-(2-fluorophenyl)ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-fluoro-2-oxo-4-(2-tritylpyrazolo[4,3-b]pyridin-5-yl)oxy-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[2-[7-fluoro-2-oxo-4-(2-tritylpyrazolo[4,3-b]pyridin-5-yl)oxy-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetyl]pyrrolidine-2-carbonitrile (CID 176975367) is 1-[2-[7-fluoro-2-oxo-4-(2-tritylpyrazolo[4,3-b]pyridin-5-yl)oxy-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[2-[7-fluoro-2-oxo-4-(2-tritylpyrazolo[4,3-b]pyridin-5-yl)oxy-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[2-[7-fluoro-2-oxo-4-(2-tritylpyrazolo[4,3-b]pyridin-5-yl)oxy-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetyl]pyrrolidine-2-carbonitrile is N#CC1CCCN1C(=O)CN1C(=O)CC(Oc2ccc3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3n2)CCc2c(F)cccc21.
What is the InChIKey of 1-[2-[7-fluoro-2-oxo-4-(2-tritylpyrazolo[4,3-b]pyridin-5-yl)oxy-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is KKYYMKPOPIVSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37FN6O3/c44-36-19-10-20-39-35(36)22-21-34(26-41(51)49(39)29-42(52)48-25-11-18-33(48)27-45)53-40-24-23-37-38(46-40)28-50(47-37)43(30-12-4-1-5-13-30,31-14-6-2-7-15-31)32-16-8-3-9-17-32/h1-10,12-17,19-20,23-24,28,33-34H,11,18,21-22,25-26,29H2.
What are the key properties of 1-[2-[7-fluoro-2-oxo-4-(2-tritylpyrazolo[4,3-b]pyridin-5-yl)oxy-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetyl]pyrrolidine-2-carbonitrile?
1-[2-[7-fluoro-2-oxo-4-(2-tritylpyrazolo[4,3-b]pyridin-5-yl)oxy-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 704.81 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-fluoro-2-oxo-4-(2-tritylpyrazolo[4,3-b]pyridin-5-yl)oxy-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 176975367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).