(2S,4R)-1-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C26H24ClF2N7O4 — CID 71009549

IUPAC(2S,4R)-1-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCc3nn[nH]n3)ccc12
InChIInChI=1S/C26H24ClF2N7O4/c1-14(37)19-11-35(21-8-17(5-6-18(19)21)40-13-23-31-33-34-32-23)12-24(38)36-10-16(28)7-22(36)26(39)30-9-15-3-2-4-20(27)25(15)29/h2-6,8,11,16,22H,7,9-10,12-13H2,1H3,(H,30,39)(H,31,32,33,34)/t16-,22+/m1/s1
InChIKeyGWOOAVRWPDGLTE-ZHRRBRCNSA-N
MW571.97 g/mol
LogP2.98
Rot. Bonds9

About (2S,4R)-1-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 71009549) has the molecular formula C26H24ClF2N7O4 and a molecular weight of 571.97 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID71009549
Molecular FormulaC26H24ClF2N7O4
Molecular Weight571.97 g/mol
Exact Mass571.15
IUPAC Name(2S,4R)-1-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCc3nn[nH]n3)ccc12
InChIInChI=1S/C26H24ClF2N7O4/c1-14(37)19-11-35(21-8-17(5-6-18(19)21)40-13-23-31-33-34-32-23)12-24(38)36-10-16(28)7-22(36)26(39)30-9-15-3-2-4-20(27)25(15)29/h2-6,8,11,16,22H,7,9-10,12-13H2,1H3,(H,30,39)(H,31,32,33,34)/t16-,22+/m1/s1
InChIKeyGWOOAVRWPDGLTE-ZHRRBRCNSA-N
XLogP2.98
TPSA135.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.97
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 71009549) is (2S,4R)-1-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCc3nn[nH]n3)ccc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is GWOOAVRWPDGLTE-ZHRRBRCNSA-N. The full InChI is InChI=1S/C26H24ClF2N7O4/c1-14(37)19-11-35(21-8-17(5-6-18(19)21)40-13-23-31-33-34-32-23)12-24(38)36-10-16(28)7-22(36)26(39)30-9-15-3-2-4-20(27)25(15)29/h2-6,8,11,16,22H,7,9-10,12-13H2,1H3,(H,30,39)(H,31,32,33,34)/t16-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 571.97 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 71009549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).