(2S)-2-(4,4-difluorocyclohexyl)-2-(iodosylamino)-N-[1-[(2-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]acetamide

C16H22F2IN5O3 — CID 168936166

IUPAC(2S)-2-(4,4-difluorocyclohexyl)-2-(iodosylamino)-N-[1-[(2-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]acetamide
SMILESO=IN[C@H](C(=O)Nc1cnn(CC2CCNC2=O)c1)C1CCC(F)(F)CC1
InChIInChI=1S/C16H22F2IN5O3/c17-16(18)4-1-10(2-5-16)13(23-19-27)15(26)22-12-7-21-24(9-12)8-11-3-6-20-14(11)25/h7,9-11,13H,1-6,8H2,(H,20,25)(H,22,26)(H,23,27)/t11?,13-/m0/s1
InChIKeyDJGBCEKNTJLSIJ-YUZLPWPTSA-N
MW497.28 g/mol
LogP1.97
Rot. Bonds7

About (2S)-2-(4,4-difluorocyclohexyl)-2-(iodosylamino)-N-[1-[(2-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]acetamide

(2S)-2-(4,4-difluorocyclohexyl)-2-(iodosylamino)-N-[1-[(2-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]acetamide (PubChem CID 168936166) has the molecular formula C16H22F2IN5O3 and a molecular weight of 497.28 g/mol. Its IUPAC name is (2S)-2-(4,4-difluorocyclohexyl)-2-(iodosylamino)-N-[1-[(2-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name(2S)-2-(4,4-difluorocyclohexyl)-2-(iodosylamino)-N-[1-[(2-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]acetamide
PubChem CID168936166
Molecular FormulaC16H22F2IN5O3
Molecular Weight497.28 g/mol
Exact Mass497.07
IUPAC Name(2S)-2-(4,4-difluorocyclohexyl)-2-(iodosylamino)-N-[1-[(2-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]acetamide
SMILESO=IN[C@H](C(=O)Nc1cnn(CC2CCNC2=O)c1)C1CCC(F)(F)CC1
InChIInChI=1S/C16H22F2IN5O3/c17-16(18)4-1-10(2-5-16)13(23-19-27)15(26)22-12-7-21-24(9-12)8-11-3-6-20-14(11)25/h7,9-11,13H,1-6,8H2,(H,20,25)(H,22,26)(H,23,27)/t11?,13-/m0/s1
InChIKeyDJGBCEKNTJLSIJ-YUZLPWPTSA-N
XLogP1.97
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.28
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,4-difluorocyclohexyl)-2-(iodosylamino)-N-[1-[(2-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]acetamide?
The IUPAC name of (2S)-2-(4,4-difluorocyclohexyl)-2-(iodosylamino)-N-[1-[(2-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]acetamide (CID 168936166) is (2S)-2-(4,4-difluorocyclohexyl)-2-(iodosylamino)-N-[1-[(2-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]acetamide.
What is the SMILES notation for (2S)-2-(4,4-difluorocyclohexyl)-2-(iodosylamino)-N-[1-[(2-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]acetamide?
The canonical SMILES for (2S)-2-(4,4-difluorocyclohexyl)-2-(iodosylamino)-N-[1-[(2-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]acetamide is O=IN[C@H](C(=O)Nc1cnn(CC2CCNC2=O)c1)C1CCC(F)(F)CC1.
What is the InChIKey of (2S)-2-(4,4-difluorocyclohexyl)-2-(iodosylamino)-N-[1-[(2-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]acetamide?
The InChIKey is DJGBCEKNTJLSIJ-YUZLPWPTSA-N. The full InChI is InChI=1S/C16H22F2IN5O3/c17-16(18)4-1-10(2-5-16)13(23-19-27)15(26)22-12-7-21-24(9-12)8-11-3-6-20-14(11)25/h7,9-11,13H,1-6,8H2,(H,20,25)(H,22,26)(H,23,27)/t11?,13-/m0/s1.
What are the key properties of (2S)-2-(4,4-difluorocyclohexyl)-2-(iodosylamino)-N-[1-[(2-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]acetamide?
(2S)-2-(4,4-difluorocyclohexyl)-2-(iodosylamino)-N-[1-[(2-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]acetamide has a molecular weight of 497.28 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,4-difluorocyclohexyl)-2-(iodosylamino)-N-[1-[(2-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 168936166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).