(2S,4R)-1-[2-[3-acetyl-5-(propan-2-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C28H30ClF2N5O4 — CID 118322386

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(propan-2-ylcarbamoylamino)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)c2ccc(NC(=O)NC(C)C)cc12
InChIInChI=1S/C28H30ClF2N5O4/c1-15(2)33-28(40)34-19-7-8-23-20(10-19)21(16(3)37)13-35(23)14-25(38)36-12-18(30)9-24(36)27(39)32-11-17-5-4-6-22(29)26(17)31/h4-8,10,13,15,18,24H,9,11-12,14H2,1-3H3,(H,32,39)(H2,33,34,40)/t18-,24+/m1/s1
InChIKeyHAISROFBWAXPAC-KOSHJBKYSA-N
MW574.03 g/mol
LogP4.42
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-(propan-2-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(propan-2-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118322386) has the molecular formula C28H30ClF2N5O4 and a molecular weight of 574.03 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(propan-2-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(propan-2-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118322386
Molecular FormulaC28H30ClF2N5O4
Molecular Weight574.03 g/mol
Exact Mass573.20
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(propan-2-ylcarbamoylamino)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)c2ccc(NC(=O)NC(C)C)cc12
InChIInChI=1S/C28H30ClF2N5O4/c1-15(2)33-28(40)34-19-7-8-23-20(10-19)21(16(3)37)13-35(23)14-25(38)36-12-18(30)9-24(36)27(39)32-11-17-5-4-6-22(29)26(17)31/h4-8,10,13,15,18,24H,9,11-12,14H2,1-3H3,(H,32,39)(H2,33,34,40)/t18-,24+/m1/s1
InChIKeyHAISROFBWAXPAC-KOSHJBKYSA-N
XLogP4.42
TPSA112.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.03
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(propan-2-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(propan-2-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 118322386) is (2S,4R)-1-[2-[3-acetyl-5-(propan-2-ylcarbamoylamino)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-5-(propan-2-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(propan-2-ylcarbamoylamino)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)c2ccc(NC(=O)NC(C)C)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(propan-2-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is HAISROFBWAXPAC-KOSHJBKYSA-N. The full InChI is InChI=1S/C28H30ClF2N5O4/c1-15(2)33-28(40)34-19-7-8-23-20(10-19)21(16(3)37)13-35(23)14-25(38)36-12-18(30)9-24(36)27(39)32-11-17-5-4-6-22(29)26(17)31/h4-8,10,13,15,18,24H,9,11-12,14H2,1-3H3,(H,32,39)(H2,33,34,40)/t18-,24+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(propan-2-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(propan-2-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 574.03 g/mol, XLogP of 4.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(propan-2-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118322386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).