(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C30H41FN6O2 — CID 166868118

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CCn1cc(-c2ccnn2C)c2cc(F)ccc21)C1CCCCC1
InChIInChI=1S/C30H41FN6O2/c1-20(32-2)29(38)34-28(21-8-5-4-6-9-21)30(39)37-16-7-10-23(37)14-17-36-19-25(26-13-15-33-35(26)3)24-18-22(31)11-12-27(24)36/h11-13,15,18-21,23,28,32H,4-10,14,16-17H2,1-3H3,(H,34,38)/t20-,23-,28-/m0/s1
InChIKeyNMYQRYKFVHSIBU-GTFGCAHESA-N
MW536.70 g/mol
LogP4.24
Rot. Bonds9

About (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 166868118) has the molecular formula C30H41FN6O2 and a molecular weight of 536.70 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID166868118
Molecular FormulaC30H41FN6O2
Molecular Weight536.70 g/mol
Exact Mass536.33
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CCn1cc(-c2ccnn2C)c2cc(F)ccc21)C1CCCCC1
InChIInChI=1S/C30H41FN6O2/c1-20(32-2)29(38)34-28(21-8-5-4-6-9-21)30(39)37-16-7-10-23(37)14-17-36-19-25(26-13-15-33-35(26)3)24-18-22(31)11-12-27(24)36/h11-13,15,18-21,23,28,32H,4-10,14,16-17H2,1-3H3,(H,34,38)/t20-,23-,28-/m0/s1
InChIKeyNMYQRYKFVHSIBU-GTFGCAHESA-N
XLogP4.24
TPSA84.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.70
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 166868118) is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CCn1cc(-c2ccnn2C)c2cc(F)ccc21)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is NMYQRYKFVHSIBU-GTFGCAHESA-N. The full InChI is InChI=1S/C30H41FN6O2/c1-20(32-2)29(38)34-28(21-8-5-4-6-9-21)30(39)37-16-7-10-23(37)14-17-36-19-25(26-13-15-33-35(26)3)24-18-22(31)11-12-27(24)36/h11-13,15,18-21,23,28,32H,4-10,14,16-17H2,1-3H3,(H,34,38)/t20-,23-,28-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 536.70 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 166868118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).