(2S,4R)-1-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide

C28H26F5N5O5 — CID 118322405

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(NC(=O)NC3CC3)cc12
InChIInChI=1S/C28H26F5N5O5/c1-14(39)19-12-37(21-8-7-17(10-18(19)21)35-27(42)34-16-5-6-16)13-24(40)38-11-15(29)9-22(38)26(41)36-20-3-2-4-23(25(20)30)43-28(31,32)33/h2-4,7-8,10,12,15-16,22H,5-6,9,11,13H2,1H3,(H,36,41)(H2,34,35,42)/t15-,22+/m1/s1
InChIKeyBXKIXCMUZFJRQM-QRQCRPRQSA-N
MW607.54 g/mol
LogP4.74
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide (PubChem CID 118322405) has the molecular formula C28H26F5N5O5 and a molecular weight of 607.54 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
PubChem CID118322405
Molecular FormulaC28H26F5N5O5
Molecular Weight607.54 g/mol
Exact Mass607.19
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(NC(=O)NC3CC3)cc12
InChIInChI=1S/C28H26F5N5O5/c1-14(39)19-12-37(21-8-7-17(10-18(19)21)35-27(42)34-16-5-6-16)13-24(40)38-11-15(29)9-22(38)26(41)36-20-3-2-4-23(25(20)30)43-28(31,32)33/h2-4,7-8,10,12,15-16,22H,5-6,9,11,13H2,1H3,(H,36,41)(H2,34,35,42)/t15-,22+/m1/s1
InChIKeyBXKIXCMUZFJRQM-QRQCRPRQSA-N
XLogP4.74
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.54
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-1-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide (CID 118322405) is (2S,4R)-1-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(NC(=O)NC3CC3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is BXKIXCMUZFJRQM-QRQCRPRQSA-N. The full InChI is InChI=1S/C28H26F5N5O5/c1-14(39)19-12-37(21-8-7-17(10-18(19)21)35-27(42)34-16-5-6-16)13-24(40)38-11-15(29)9-22(38)26(41)36-20-3-2-4-23(25(20)30)43-28(31,32)33/h2-4,7-8,10,12,15-16,22H,5-6,9,11,13H2,1H3,(H,36,41)(H2,34,35,42)/t15-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 607.54 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118322405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).