N-[[(2S,4S)-4-fluoro-1-[4-(2-methylimidazol-1-yl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide

C18H29FN4O2 — CID 70755207

IUPACN-[[(2S,4S)-4-fluoro-1-[4-(2-methylimidazol-1-yl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide
SMILESCc1nccn1CCCC(=O)N1C[C@@H](F)C[C@H]1CNC(=O)CC(C)C
InChIInChI=1S/C18H29FN4O2/c1-13(2)9-17(24)21-11-16-10-15(19)12-23(16)18(25)5-4-7-22-8-6-20-14(22)3/h6,8,13,15-16H,4-5,7,9-12H2,1-3H3,(H,21,24)/t15-,16-/m0/s1
InChIKeyNAIZQGSTPTYPIH-HOTGVXAUSA-N
MW352.45 g/mol
LogP2.07
Rot. Bonds8

About N-[[(2S,4S)-4-fluoro-1-[4-(2-methylimidazol-1-yl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide

N-[[(2S,4S)-4-fluoro-1-[4-(2-methylimidazol-1-yl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide (PubChem CID 70755207) has the molecular formula C18H29FN4O2 and a molecular weight of 352.45 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-[4-(2-methylimidazol-1-yl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-[4-(2-methylimidazol-1-yl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide
PubChem CID70755207
Molecular FormulaC18H29FN4O2
Molecular Weight352.45 g/mol
Exact Mass352.23
IUPAC NameN-[[(2S,4S)-4-fluoro-1-[4-(2-methylimidazol-1-yl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide
SMILESCc1nccn1CCCC(=O)N1C[C@@H](F)C[C@H]1CNC(=O)CC(C)C
InChIInChI=1S/C18H29FN4O2/c1-13(2)9-17(24)21-11-16-10-15(19)12-23(16)18(25)5-4-7-22-8-6-20-14(22)3/h6,8,13,15-16H,4-5,7,9-12H2,1-3H3,(H,21,24)/t15-,16-/m0/s1
InChIKeyNAIZQGSTPTYPIH-HOTGVXAUSA-N
XLogP2.07
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-[4-(2-methylimidazol-1-yl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-[4-(2-methylimidazol-1-yl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide (CID 70755207) is N-[[(2S,4S)-4-fluoro-1-[4-(2-methylimidazol-1-yl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-[4-(2-methylimidazol-1-yl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-[4-(2-methylimidazol-1-yl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide is Cc1nccn1CCCC(=O)N1C[C@@H](F)C[C@H]1CNC(=O)CC(C)C.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-[4-(2-methylimidazol-1-yl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide?
The InChIKey is NAIZQGSTPTYPIH-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H29FN4O2/c1-13(2)9-17(24)21-11-16-10-15(19)12-23(16)18(25)5-4-7-22-8-6-20-14(22)3/h6,8,13,15-16H,4-5,7,9-12H2,1-3H3,(H,21,24)/t15-,16-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-[4-(2-methylimidazol-1-yl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide?
N-[[(2S,4S)-4-fluoro-1-[4-(2-methylimidazol-1-yl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide has a molecular weight of 352.45 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-[4-(2-methylimidazol-1-yl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide is sourced from PubChem (CID 70755207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).