4-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-5-cycloheptyl-1,5-dimethylpyrazolidine-3-carboxamide

About 4-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-5-cycloheptyl-1,5-dimethylpyrazolidine-3-carboxamide

4-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-5-cycloheptyl-1,5-dimethylpyrazolidine-3-carboxamide (PubChem CID 138626713) has the molecular formula C28H39Cl2FN4O3 and a molecular weight of 569.55 g/mol. Its IUPAC name is 4-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-5-cycloheptyl-1,5-dimethylpyrazolidine-3-carboxamide.

Molecular Properties

Compound Name	4-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-5-cycloheptyl-1,5-dimethylpyrazolidine-3-carboxamide
PubChem CID	138626713
Molecular Formula	C28H39Cl2FN4O3
Molecular Weight	569.55 g/mol
Exact Mass	568.24
IUPAC Name	4-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-5-cycloheptyl-1,5-dimethylpyrazolidine-3-carboxamide
SMILES	CN1NC(C(=O)NC2C[C@H](NC(=O)COc3ccc(Cl)c(F)c3)C3CCC23)C(Cl)C1(C)C1CCCCCC1
InChI	InChI=1S/C28H39Cl2FN4O3/c1-28(16-7-5-3-4-6-8-16)26(30)25(34-35(28)2)27(37)33-23-14-22(18-10-11-19(18)23)32-24(36)15-38-17-9-12-20(29)21(31)13-17/h9,12-13,16,18-19,22-23,25-26,34H,3-8,10-11,14-15H2,1-2H3,(H,32,36)(H,33,37)/t18?,19?,22-,23?,25?,26?,28?/m0/s1
InChIKey	AZJHTKGMSOLYBD-VIANWYPASA-N
XLogP	4.41
TPSA	82.70 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.55
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-5-cycloheptyl-1,5-dimethylpyrazolidine-3-carboxamide?

The IUPAC name of 4-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-5-cycloheptyl-1,5-dimethylpyrazolidine-3-carboxamide (CID 138626713) is 4-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-5-cycloheptyl-1,5-dimethylpyrazolidine-3-carboxamide.

What is the SMILES notation for 4-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-5-cycloheptyl-1,5-dimethylpyrazolidine-3-carboxamide?

The canonical SMILES for 4-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-5-cycloheptyl-1,5-dimethylpyrazolidine-3-carboxamide is CN1NC(C(=O)NC2C[C@H](NC(=O)COc3ccc(Cl)c(F)c3)C3CCC23)C(Cl)C1(C)C1CCCCCC1.

What is the InChIKey of 4-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-5-cycloheptyl-1,5-dimethylpyrazolidine-3-carboxamide?

The InChIKey is AZJHTKGMSOLYBD-VIANWYPASA-N. The full InChI is InChI=1S/C28H39Cl2FN4O3/c1-28(16-7-5-3-4-6-8-16)26(30)25(34-35(28)2)27(37)33-23-14-22(18-10-11-19(18)23)32-24(36)15-38-17-9-12-20(29)21(31)13-17/h9,12-13,16,18-19,22-23,25-26,34H,3-8,10-11,14-15H2,1-2H3,(H,32,36)(H,33,37)/t18?,19?,22-,23?,25?,26?,28?/m0/s1.

What are the key properties of 4-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-5-cycloheptyl-1,5-dimethylpyrazolidine-3-carboxamide?

4-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-5-cycloheptyl-1,5-dimethylpyrazolidine-3-carboxamide has a molecular weight of 569.55 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-5-cycloheptyl-1,5-dimethylpyrazolidine-3-carboxamide is sourced from PubChem (CID 138626713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).