N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-imidazol-1-yl-N-methylpropan-1-amine

C17H27FN6 — CID 128966812

IUPACN-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-imidazol-1-yl-N-methylpropan-1-amine
SMILESCN(CCCn1ccnc1)C[C@@H]1C[C@H](F)CN1Cc1ccnn1C
InChIInChI=1S/C17H27FN6/c1-21(7-3-8-23-9-6-19-14-23)12-17-10-15(18)11-24(17)13-16-4-5-20-22(16)2/h4-6,9,14-15,17H,3,7-8,10-13H2,1-2H3/t15-,17-/m0/s1
InChIKeyHOJUWXJLSFQKNG-RDJZCZTQSA-N
MW334.44 g/mol
LogP1.55
Rot. Bonds8

About N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-imidazol-1-yl-N-methylpropan-1-amine

N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-imidazol-1-yl-N-methylpropan-1-amine (PubChem CID 128966812) has the molecular formula C17H27FN6 and a molecular weight of 334.44 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-imidazol-1-yl-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-imidazol-1-yl-N-methylpropan-1-amine
PubChem CID128966812
Molecular FormulaC17H27FN6
Molecular Weight334.44 g/mol
Exact Mass334.23
IUPAC NameN-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-imidazol-1-yl-N-methylpropan-1-amine
SMILESCN(CCCn1ccnc1)C[C@@H]1C[C@H](F)CN1Cc1ccnn1C
InChIInChI=1S/C17H27FN6/c1-21(7-3-8-23-9-6-19-14-23)12-17-10-15(18)11-24(17)13-16-4-5-20-22(16)2/h4-6,9,14-15,17H,3,7-8,10-13H2,1-2H3/t15-,17-/m0/s1
InChIKeyHOJUWXJLSFQKNG-RDJZCZTQSA-N
XLogP1.55
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-imidazol-1-yl-N-methylpropan-1-amine?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-imidazol-1-yl-N-methylpropan-1-amine (CID 128966812) is N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-imidazol-1-yl-N-methylpropan-1-amine.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-imidazol-1-yl-N-methylpropan-1-amine?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-imidazol-1-yl-N-methylpropan-1-amine is CN(CCCn1ccnc1)C[C@@H]1C[C@H](F)CN1Cc1ccnn1C.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-imidazol-1-yl-N-methylpropan-1-amine?
The InChIKey is HOJUWXJLSFQKNG-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H27FN6/c1-21(7-3-8-23-9-6-19-14-23)12-17-10-15(18)11-24(17)13-16-4-5-20-22(16)2/h4-6,9,14-15,17H,3,7-8,10-13H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-imidazol-1-yl-N-methylpropan-1-amine?
N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-imidazol-1-yl-N-methylpropan-1-amine has a molecular weight of 334.44 g/mol, XLogP of 1.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-imidazol-1-yl-N-methylpropan-1-amine is sourced from PubChem (CID 128966812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).