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

C29H26FN5O2 — CID 77292028

IUPAC4-cyano-N-[1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide
SMILESN#Cc1ccc(C(c2ccc(OCC3CC3)nc2)N2CCC(NC(=O)c3ccc(C#N)cc3F)C2)cc1
InChIInChI=1S/C29H26FN5O2/c30-26-13-21(15-32)5-9-25(26)29(36)34-24-11-12-35(17-24)28(22-6-3-19(14-31)4-7-22)23-8-10-27(33-16-23)37-18-20-1-2-20/h3-10,13,16,20,24,28H,1-2,11-12,17-18H2,(H,34,36)
InChIKeyWBLOWBJDJARFQN-UHFFFAOYSA-N
MW495.56 g/mol
LogP4.35
Rot. Bonds8

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

4-cyano-N-[1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide (PubChem CID 77292028) has the molecular formula C29H26FN5O2 and a molecular weight of 495.56 g/mol. Its IUPAC name is 4-cyano-N-[1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-cyano-N-[1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide
PubChem CID77292028
Molecular FormulaC29H26FN5O2
Molecular Weight495.56 g/mol
Exact Mass495.21
IUPAC Name4-cyano-N-[1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide
SMILESN#Cc1ccc(C(c2ccc(OCC3CC3)nc2)N2CCC(NC(=O)c3ccc(C#N)cc3F)C2)cc1
InChIInChI=1S/C29H26FN5O2/c30-26-13-21(15-32)5-9-25(26)29(36)34-24-11-12-35(17-24)28(22-6-3-19(14-31)4-7-22)23-8-10-27(33-16-23)37-18-20-1-2-20/h3-10,13,16,20,24,28H,1-2,11-12,17-18H2,(H,34,36)
InChIKeyWBLOWBJDJARFQN-UHFFFAOYSA-N
XLogP4.35
TPSA102.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.35
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-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide?
The IUPAC name of 4-cyano-N-[1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide (CID 77292028) is 4-cyano-N-[1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide.
What is the SMILES notation for 4-cyano-N-[1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide?
The canonical SMILES for 4-cyano-N-[1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide is N#Cc1ccc(C(c2ccc(OCC3CC3)nc2)N2CCC(NC(=O)c3ccc(C#N)cc3F)C2)cc1.
What is the InChIKey of 4-cyano-N-[1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide?
The InChIKey is WBLOWBJDJARFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O2/c30-26-13-21(15-32)5-9-25(26)29(36)34-24-11-12-35(17-24)28(22-6-3-19(14-31)4-7-22)23-8-10-27(33-16-23)37-18-20-1-2-20/h3-10,13,16,20,24,28H,1-2,11-12,17-18H2,(H,34,36).
What are the key properties of 4-cyano-N-[1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide?
4-cyano-N-[1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide has a molecular weight of 495.56 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide is sourced from PubChem (CID 77292028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).