N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide

C22H19ClFN5O2S — CID 18728138

IUPACN-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCC1
InChIInChI=1S/C22H19ClFN5O2S/c23-14-4-6-18(26-12-14)28-22(31)19-17(7-10-32-19)27-21(30)15-5-3-13(11-16(15)24)20(25)29-8-1-2-9-29/h3-7,10-12,25H,1-2,8-9H2,(H,27,30)(H,26,28,31)/b25-20-
InChIKeyNGXOZKUKHZAVDI-QQTULTPQSA-N
MW471.95 g/mol
LogP4.86
Rot. Bonds5

About N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide

N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide (PubChem CID 18728138) has the molecular formula C22H19ClFN5O2S and a molecular weight of 471.95 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide
PubChem CID18728138
Molecular FormulaC22H19ClFN5O2S
Molecular Weight471.95 g/mol
Exact Mass471.09
IUPAC NameN-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCC1
InChIInChI=1S/C22H19ClFN5O2S/c23-14-4-6-18(26-12-14)28-22(31)19-17(7-10-32-19)27-21(30)15-5-3-13(11-16(15)24)20(25)29-8-1-2-9-29/h3-7,10-12,25H,1-2,8-9H2,(H,27,30)(H,26,28,31)/b25-20-
InChIKeyNGXOZKUKHZAVDI-QQTULTPQSA-N
XLogP4.86
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide (CID 18728138) is N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide is [H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCC1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide?
The InChIKey is NGXOZKUKHZAVDI-QQTULTPQSA-N. The full InChI is InChI=1S/C22H19ClFN5O2S/c23-14-4-6-18(26-12-14)28-22(31)19-17(7-10-32-19)27-21(30)15-5-3-13(11-16(15)24)20(25)29-8-1-2-9-29/h3-7,10-12,25H,1-2,8-9H2,(H,27,30)(H,26,28,31)/b25-20-.
What are the key properties of N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide?
N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide has a molecular weight of 471.95 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 18728138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).