4-cyano-N-[1-[(R)-(4-cyanophenyl)-(6-cyclobutyloxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide

C29H26FN5O2 — CID 69372173

IUPAC4-cyano-N-[1-[(R)-(4-cyanophenyl)-(6-cyclobutyloxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide
SMILESN#Cc1ccc([C@H](c2ccc(OC3CCC3)nc2)N2CCC(NC(=O)c3ccc(C#N)cc3F)C2)cc1
InChIInChI=1S/C29H26FN5O2/c30-26-14-20(16-32)6-10-25(26)29(36)34-23-12-13-35(18-23)28(21-7-4-19(15-31)5-8-21)22-9-11-27(33-17-22)37-24-2-1-3-24/h4-11,14,17,23-24,28H,1-3,12-13,18H2,(H,34,36)/t23?,28-/m1/s1
InChIKeyCYPUMSSIAACQFV-GBAZGAGXSA-N
MW495.56 g/mol
LogP4.49
Rot. Bonds7

About 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(6-cyclobutyloxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide

4-cyano-N-[1-[(R)-(4-cyanophenyl)-(6-cyclobutyloxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide (PubChem CID 69372173) has the molecular formula C29H26FN5O2 and a molecular weight of 495.56 g/mol. Its IUPAC name is 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(6-cyclobutyloxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-cyano-N-[1-[(R)-(4-cyanophenyl)-(6-cyclobutyloxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide
PubChem CID69372173
Molecular FormulaC29H26FN5O2
Molecular Weight495.56 g/mol
Exact Mass495.21
IUPAC Name4-cyano-N-[1-[(R)-(4-cyanophenyl)-(6-cyclobutyloxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide
SMILESN#Cc1ccc([C@H](c2ccc(OC3CCC3)nc2)N2CCC(NC(=O)c3ccc(C#N)cc3F)C2)cc1
InChIInChI=1S/C29H26FN5O2/c30-26-14-20(16-32)6-10-25(26)29(36)34-23-12-13-35(18-23)28(21-7-4-19(15-31)5-8-21)22-9-11-27(33-17-22)37-24-2-1-3-24/h4-11,14,17,23-24,28H,1-3,12-13,18H2,(H,34,36)/t23?,28-/m1/s1
InChIKeyCYPUMSSIAACQFV-GBAZGAGXSA-N
XLogP4.49
TPSA102.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(6-cyclobutyloxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide?
The IUPAC name of 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(6-cyclobutyloxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide (CID 69372173) is 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(6-cyclobutyloxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide.
What is the SMILES notation for 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(6-cyclobutyloxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide?
The canonical SMILES for 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(6-cyclobutyloxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide is N#Cc1ccc([C@H](c2ccc(OC3CCC3)nc2)N2CCC(NC(=O)c3ccc(C#N)cc3F)C2)cc1.
What is the InChIKey of 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(6-cyclobutyloxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide?
The InChIKey is CYPUMSSIAACQFV-GBAZGAGXSA-N. The full InChI is InChI=1S/C29H26FN5O2/c30-26-14-20(16-32)6-10-25(26)29(36)34-23-12-13-35(18-23)28(21-7-4-19(15-31)5-8-21)22-9-11-27(33-17-22)37-24-2-1-3-24/h4-11,14,17,23-24,28H,1-3,12-13,18H2,(H,34,36)/t23?,28-/m1/s1.
What are the key properties of 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(6-cyclobutyloxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide?
4-cyano-N-[1-[(R)-(4-cyanophenyl)-(6-cyclobutyloxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide has a molecular weight of 495.56 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(6-cyclobutyloxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide is sourced from PubChem (CID 69372173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).