(2S,4R)-1-[2-(3-acetyl-6-undec-10-enoxyindazol-1-yl)acetyl]-N-[[3-chloro-2-fluoro-5-[(E)-prop-1-enyl]phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide

C37H45ClF2N4O4 — CID 126622488

IUPAC(2S,4R)-1-[2-(3-acetyl-6-undec-10-enoxyindazol-1-yl)acetyl]-N-[[3-chloro-2-fluoro-5-[(E)-prop-1-enyl]phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESC=CCCCCCCCCCOc1ccc2c(C(C)=O)nn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cc(/C=C/C)cc(Cl)c3F)c2c1
InChIInChI=1S/C37H45ClF2N4O4/c1-4-6-7-8-9-10-11-12-13-17-48-29-15-16-30-32(21-29)44(42-36(30)25(3)45)24-34(46)43-23-28(39)20-33(43)37(47)41-22-27-18-26(14-5-2)19-31(38)35(27)40/h4-5,14-16,18-19,21,28,33H,1,6-13,17,20,22-24H2,2-3H3,(H,41,47)/b14-5+/t28-,33+/m1/s1
InChIKeyMGSCQJGPPAUNQB-ICQQBTRQSA-N
MW683.24 g/mol
LogP8.01
Rot. Bonds18

About (2S,4R)-1-[2-(3-acetyl-6-undec-10-enoxyindazol-1-yl)acetyl]-N-[[3-chloro-2-fluoro-5-[(E)-prop-1-enyl]phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-6-undec-10-enoxyindazol-1-yl)acetyl]-N-[[3-chloro-2-fluoro-5-[(E)-prop-1-enyl]phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126622488) has the molecular formula C37H45ClF2N4O4 and a molecular weight of 683.24 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-6-undec-10-enoxyindazol-1-yl)acetyl]-N-[[3-chloro-2-fluoro-5-[(E)-prop-1-enyl]phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetyl-6-undec-10-enoxyindazol-1-yl)acetyl]-N-[[3-chloro-2-fluoro-5-[(E)-prop-1-enyl]phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126622488
Molecular FormulaC37H45ClF2N4O4
Molecular Weight683.24 g/mol
Exact Mass682.31
IUPAC Name(2S,4R)-1-[2-(3-acetyl-6-undec-10-enoxyindazol-1-yl)acetyl]-N-[[3-chloro-2-fluoro-5-[(E)-prop-1-enyl]phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESC=CCCCCCCCCCOc1ccc2c(C(C)=O)nn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cc(/C=C/C)cc(Cl)c3F)c2c1
InChIInChI=1S/C37H45ClF2N4O4/c1-4-6-7-8-9-10-11-12-13-17-48-29-15-16-30-32(21-29)44(42-36(30)25(3)45)24-34(46)43-23-28(39)20-33(43)37(47)41-22-27-18-26(14-5-2)19-31(38)35(27)40/h4-5,14-16,18-19,21,28,33H,1,6-13,17,20,22-24H2,2-3H3,(H,41,47)/b14-5+/t28-,33+/m1/s1
InChIKeyMGSCQJGPPAUNQB-ICQQBTRQSA-N
XLogP8.01
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.24
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetyl-6-undec-10-enoxyindazol-1-yl)acetyl]-N-[[3-chloro-2-fluoro-5-[(E)-prop-1-enyl]phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetyl-6-undec-10-enoxyindazol-1-yl)acetyl]-N-[[3-chloro-2-fluoro-5-[(E)-prop-1-enyl]phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide (CID 126622488) is (2S,4R)-1-[2-(3-acetyl-6-undec-10-enoxyindazol-1-yl)acetyl]-N-[[3-chloro-2-fluoro-5-[(E)-prop-1-enyl]phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-6-undec-10-enoxyindazol-1-yl)acetyl]-N-[[3-chloro-2-fluoro-5-[(E)-prop-1-enyl]phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-6-undec-10-enoxyindazol-1-yl)acetyl]-N-[[3-chloro-2-fluoro-5-[(E)-prop-1-enyl]phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide is C=CCCCCCCCCCOc1ccc2c(C(C)=O)nn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cc(/C=C/C)cc(Cl)c3F)c2c1.
What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-6-undec-10-enoxyindazol-1-yl)acetyl]-N-[[3-chloro-2-fluoro-5-[(E)-prop-1-enyl]phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is MGSCQJGPPAUNQB-ICQQBTRQSA-N. The full InChI is InChI=1S/C37H45ClF2N4O4/c1-4-6-7-8-9-10-11-12-13-17-48-29-15-16-30-32(21-29)44(42-36(30)25(3)45)24-34(46)43-23-28(39)20-33(43)37(47)41-22-27-18-26(14-5-2)19-31(38)35(27)40/h4-5,14-16,18-19,21,28,33H,1,6-13,17,20,22-24H2,2-3H3,(H,41,47)/b14-5+/t28-,33+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetyl-6-undec-10-enoxyindazol-1-yl)acetyl]-N-[[3-chloro-2-fluoro-5-[(E)-prop-1-enyl]phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-6-undec-10-enoxyindazol-1-yl)acetyl]-N-[[3-chloro-2-fluoro-5-[(E)-prop-1-enyl]phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 683.24 g/mol, XLogP of 8.01, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(3-acetyl-6-undec-10-enoxyindazol-1-yl)acetyl]-N-[[3-chloro-2-fluoro-5-[(E)-prop-1-enyl]phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126622488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).