N-[(3R)-1-[4-[N-[(3-chloro-4-fluorophenyl)carbamoyl]-4-(3-cyanophenyl)anilino]butyl]pyrrolidin-3-yl]acetamide

C30H31ClFN5O2 — CID 10166038

IUPACN-[(3R)-1-[4-[N-[(3-chloro-4-fluorophenyl)carbamoyl]-4-(3-cyanophenyl)anilino]butyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(CCCCN(C(=O)Nc2ccc(F)c(Cl)c2)c2ccc(-c3cccc(C#N)c3)cc2)C1
InChIInChI=1S/C30H31ClFN5O2/c1-21(38)34-26-13-16-36(20-26)14-2-3-15-37(30(39)35-25-9-12-29(32)28(31)18-25)27-10-7-23(8-11-27)24-6-4-5-22(17-24)19-33/h4-12,17-18,26H,2-3,13-16,20H2,1H3,(H,34,38)(H,35,39)/t26-/m1/s1
InChIKeyJGPFRAZKWWKZBV-AREMUKBSSA-N
MW548.06 g/mol
LogP6.05
Rot. Bonds9

About N-[(3R)-1-[4-[N-[(3-chloro-4-fluorophenyl)carbamoyl]-4-(3-cyanophenyl)anilino]butyl]pyrrolidin-3-yl]acetamide

N-[(3R)-1-[4-[N-[(3-chloro-4-fluorophenyl)carbamoyl]-4-(3-cyanophenyl)anilino]butyl]pyrrolidin-3-yl]acetamide (PubChem CID 10166038) has the molecular formula C30H31ClFN5O2 and a molecular weight of 548.06 g/mol. Its IUPAC name is N-[(3R)-1-[4-[N-[(3-chloro-4-fluorophenyl)carbamoyl]-4-(3-cyanophenyl)anilino]butyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-[4-[N-[(3-chloro-4-fluorophenyl)carbamoyl]-4-(3-cyanophenyl)anilino]butyl]pyrrolidin-3-yl]acetamide
PubChem CID10166038
Molecular FormulaC30H31ClFN5O2
Molecular Weight548.06 g/mol
Exact Mass547.22
IUPAC NameN-[(3R)-1-[4-[N-[(3-chloro-4-fluorophenyl)carbamoyl]-4-(3-cyanophenyl)anilino]butyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(CCCCN(C(=O)Nc2ccc(F)c(Cl)c2)c2ccc(-c3cccc(C#N)c3)cc2)C1
InChIInChI=1S/C30H31ClFN5O2/c1-21(38)34-26-13-16-36(20-26)14-2-3-15-37(30(39)35-25-9-12-29(32)28(31)18-25)27-10-7-23(8-11-27)24-6-4-5-22(17-24)19-33/h4-12,17-18,26H,2-3,13-16,20H2,1H3,(H,34,38)(H,35,39)/t26-/m1/s1
InChIKeyJGPFRAZKWWKZBV-AREMUKBSSA-N
XLogP6.05
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.06
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[4-[N-[(3-chloro-4-fluorophenyl)carbamoyl]-4-(3-cyanophenyl)anilino]butyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3R)-1-[4-[N-[(3-chloro-4-fluorophenyl)carbamoyl]-4-(3-cyanophenyl)anilino]butyl]pyrrolidin-3-yl]acetamide (CID 10166038) is N-[(3R)-1-[4-[N-[(3-chloro-4-fluorophenyl)carbamoyl]-4-(3-cyanophenyl)anilino]butyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-[4-[N-[(3-chloro-4-fluorophenyl)carbamoyl]-4-(3-cyanophenyl)anilino]butyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-1-[4-[N-[(3-chloro-4-fluorophenyl)carbamoyl]-4-(3-cyanophenyl)anilino]butyl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CCN(CCCCN(C(=O)Nc2ccc(F)c(Cl)c2)c2ccc(-c3cccc(C#N)c3)cc2)C1.
What is the InChIKey of N-[(3R)-1-[4-[N-[(3-chloro-4-fluorophenyl)carbamoyl]-4-(3-cyanophenyl)anilino]butyl]pyrrolidin-3-yl]acetamide?
The InChIKey is JGPFRAZKWWKZBV-AREMUKBSSA-N. The full InChI is InChI=1S/C30H31ClFN5O2/c1-21(38)34-26-13-16-36(20-26)14-2-3-15-37(30(39)35-25-9-12-29(32)28(31)18-25)27-10-7-23(8-11-27)24-6-4-5-22(17-24)19-33/h4-12,17-18,26H,2-3,13-16,20H2,1H3,(H,34,38)(H,35,39)/t26-/m1/s1.
What are the key properties of N-[(3R)-1-[4-[N-[(3-chloro-4-fluorophenyl)carbamoyl]-4-(3-cyanophenyl)anilino]butyl]pyrrolidin-3-yl]acetamide?
N-[(3R)-1-[4-[N-[(3-chloro-4-fluorophenyl)carbamoyl]-4-(3-cyanophenyl)anilino]butyl]pyrrolidin-3-yl]acetamide has a molecular weight of 548.06 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[4-[N-[(3-chloro-4-fluorophenyl)carbamoyl]-4-(3-cyanophenyl)anilino]butyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 10166038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).