2-[2-[(2S)-1-[2-[(3S,6S)-3-amino-6-(fluoromethyl)-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide

C25H35FN6O2 — CID 142016850

IUPAC2-[2-[(2S)-1-[2-[(3S,6S)-3-amino-6-(fluoromethyl)-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)CN3C(=O)[C@@H](N)CC[C@H]3CF)n(CC)c2c1
InChIInChI=1S/C25H35FN6O2/c1-2-30-19(12-16-5-6-17(24(28)29)13-22(16)30)8-7-18-4-3-11-31(18)23(33)15-32-20(14-26)9-10-21(27)25(32)34/h5-6,12-13,18,20-21H,2-4,7-11,14-15,27H2,1H3,(H3,28,29)/t18-,20-,21-/m0/s1
InChIKeyVNUCOBKIAYIVAK-JBACZVJFSA-N
MW470.59 g/mol
LogP2.16
Rot. Bonds8

About 2-[2-[(2S)-1-[2-[(3S,6S)-3-amino-6-(fluoromethyl)-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide

2-[2-[(2S)-1-[2-[(3S,6S)-3-amino-6-(fluoromethyl)-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide (PubChem CID 142016850) has the molecular formula C25H35FN6O2 and a molecular weight of 470.59 g/mol. Its IUPAC name is 2-[2-[(2S)-1-[2-[(3S,6S)-3-amino-6-(fluoromethyl)-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide.

Molecular Properties

Compound Name2-[2-[(2S)-1-[2-[(3S,6S)-3-amino-6-(fluoromethyl)-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide
PubChem CID142016850
Molecular FormulaC25H35FN6O2
Molecular Weight470.59 g/mol
Exact Mass470.28
IUPAC Name2-[2-[(2S)-1-[2-[(3S,6S)-3-amino-6-(fluoromethyl)-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)CN3C(=O)[C@@H](N)CC[C@H]3CF)n(CC)c2c1
InChIInChI=1S/C25H35FN6O2/c1-2-30-19(12-16-5-6-17(24(28)29)13-22(16)30)8-7-18-4-3-11-31(18)23(33)15-32-20(14-26)9-10-21(27)25(32)34/h5-6,12-13,18,20-21H,2-4,7-11,14-15,27H2,1H3,(H3,28,29)/t18-,20-,21-/m0/s1
InChIKeyVNUCOBKIAYIVAK-JBACZVJFSA-N
XLogP2.16
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-1-[2-[(3S,6S)-3-amino-6-(fluoromethyl)-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide?
The IUPAC name of 2-[2-[(2S)-1-[2-[(3S,6S)-3-amino-6-(fluoromethyl)-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide (CID 142016850) is 2-[2-[(2S)-1-[2-[(3S,6S)-3-amino-6-(fluoromethyl)-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide.
What is the SMILES notation for 2-[2-[(2S)-1-[2-[(3S,6S)-3-amino-6-(fluoromethyl)-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide?
The canonical SMILES for 2-[2-[(2S)-1-[2-[(3S,6S)-3-amino-6-(fluoromethyl)-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide is [H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)CN3C(=O)[C@@H](N)CC[C@H]3CF)n(CC)c2c1.
What is the InChIKey of 2-[2-[(2S)-1-[2-[(3S,6S)-3-amino-6-(fluoromethyl)-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide?
The InChIKey is VNUCOBKIAYIVAK-JBACZVJFSA-N. The full InChI is InChI=1S/C25H35FN6O2/c1-2-30-19(12-16-5-6-17(24(28)29)13-22(16)30)8-7-18-4-3-11-31(18)23(33)15-32-20(14-26)9-10-21(27)25(32)34/h5-6,12-13,18,20-21H,2-4,7-11,14-15,27H2,1H3,(H3,28,29)/t18-,20-,21-/m0/s1.
What are the key properties of 2-[2-[(2S)-1-[2-[(3S,6S)-3-amino-6-(fluoromethyl)-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide?
2-[2-[(2S)-1-[2-[(3S,6S)-3-amino-6-(fluoromethyl)-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide has a molecular weight of 470.59 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-1-[2-[(3S,6S)-3-amino-6-(fluoromethyl)-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide is sourced from PubChem (CID 142016850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).