(3S,4R)-1-[(E)-2-cyano-3-(1-methylpyrazolidin-3-yl)prop-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide

C32H47FN6O8 — CID 170620970

IUPAC(3S,4R)-1-[(E)-2-cyano-3-(1-methylpyrazolidin-3-yl)prop-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide
SMILESCN1CCC(/C=C(\C#N)C(=O)N2C[C@@H](C(=O)NCCOCCOCCOCCOCCOCCNC=O)[C@H](c3ccc(F)cc3)C2)N1
InChIInChI=1S/C32H47FN6O8/c1-38-9-6-28(37-38)20-26(21-34)32(42)39-22-29(25-2-4-27(33)5-3-25)30(23-39)31(41)36-8-11-44-13-15-46-17-19-47-18-16-45-14-12-43-10-7-35-24-40/h2-5,20,24,28-30,37H,6-19,22-23H2,1H3,(H,35,40)(H,36,41)/b26-20+/t28?,29-,30+/m0/s1
InChIKeyKNCBZJFDJQHMJE-OQSBVYOCSA-N
MW662.76 g/mol
LogP-0.03
Rot. Bonds23

About (3S,4R)-1-[(E)-2-cyano-3-(1-methylpyrazolidin-3-yl)prop-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide

(3S,4R)-1-[(E)-2-cyano-3-(1-methylpyrazolidin-3-yl)prop-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide (PubChem CID 170620970) has the molecular formula C32H47FN6O8 and a molecular weight of 662.76 g/mol. Its IUPAC name is (3S,4R)-1-[(E)-2-cyano-3-(1-methylpyrazolidin-3-yl)prop-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-1-[(E)-2-cyano-3-(1-methylpyrazolidin-3-yl)prop-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide
PubChem CID170620970
Molecular FormulaC32H47FN6O8
Molecular Weight662.76 g/mol
Exact Mass662.34
IUPAC Name(3S,4R)-1-[(E)-2-cyano-3-(1-methylpyrazolidin-3-yl)prop-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide
SMILESCN1CCC(/C=C(\C#N)C(=O)N2C[C@@H](C(=O)NCCOCCOCCOCCOCCOCCNC=O)[C@H](c3ccc(F)cc3)C2)N1
InChIInChI=1S/C32H47FN6O8/c1-38-9-6-28(37-38)20-26(21-34)32(42)39-22-29(25-2-4-27(33)5-3-25)30(23-39)31(41)36-8-11-44-13-15-46-17-19-47-18-16-45-14-12-43-10-7-35-24-40/h2-5,20,24,28-30,37H,6-19,22-23H2,1H3,(H,35,40)(H,36,41)/b26-20+/t28?,29-,30+/m0/s1
InChIKeyKNCBZJFDJQHMJE-OQSBVYOCSA-N
XLogP-0.03
TPSA163.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.76
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(E)-2-cyano-3-(1-methylpyrazolidin-3-yl)prop-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-1-[(E)-2-cyano-3-(1-methylpyrazolidin-3-yl)prop-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide (CID 170620970) is (3S,4R)-1-[(E)-2-cyano-3-(1-methylpyrazolidin-3-yl)prop-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-1-[(E)-2-cyano-3-(1-methylpyrazolidin-3-yl)prop-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-1-[(E)-2-cyano-3-(1-methylpyrazolidin-3-yl)prop-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide is CN1CCC(/C=C(\C#N)C(=O)N2C[C@@H](C(=O)NCCOCCOCCOCCOCCOCCNC=O)[C@H](c3ccc(F)cc3)C2)N1.
What is the InChIKey of (3S,4R)-1-[(E)-2-cyano-3-(1-methylpyrazolidin-3-yl)prop-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is KNCBZJFDJQHMJE-OQSBVYOCSA-N. The full InChI is InChI=1S/C32H47FN6O8/c1-38-9-6-28(37-38)20-26(21-34)32(42)39-22-29(25-2-4-27(33)5-3-25)30(23-39)31(41)36-8-11-44-13-15-46-17-19-47-18-16-45-14-12-43-10-7-35-24-40/h2-5,20,24,28-30,37H,6-19,22-23H2,1H3,(H,35,40)(H,36,41)/b26-20+/t28?,29-,30+/m0/s1.
What are the key properties of (3S,4R)-1-[(E)-2-cyano-3-(1-methylpyrazolidin-3-yl)prop-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide?
(3S,4R)-1-[(E)-2-cyano-3-(1-methylpyrazolidin-3-yl)prop-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 662.76 g/mol, XLogP of -0.03, 23 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(E)-2-cyano-3-(1-methylpyrazolidin-3-yl)prop-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 170620970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).