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

C18H29FN6 — CID 128972594

IUPACN-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine
SMILESCc1nccn1CCCN(C)C[C@@H]1C[C@H](F)CN1Cc1ccnn1C
InChIInChI=1S/C18H29FN6/c1-15-20-7-10-24(15)9-4-8-22(2)13-18-11-16(19)12-25(18)14-17-5-6-21-23(17)3/h5-7,10,16,18H,4,8-9,11-14H2,1-3H3/t16-,18-/m0/s1
InChIKeyRYSPCZGPIWZHOF-WMZOPIPTSA-N
MW348.47 g/mol
LogP1.86
Rot. Bonds8

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

N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine (PubChem CID 128972594) has the molecular formula C18H29FN6 and a molecular weight of 348.47 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine
PubChem CID128972594
Molecular FormulaC18H29FN6
Molecular Weight348.47 g/mol
Exact Mass348.24
IUPAC NameN-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine
SMILESCc1nccn1CCCN(C)C[C@@H]1C[C@H](F)CN1Cc1ccnn1C
InChIInChI=1S/C18H29FN6/c1-15-20-7-10-24(15)9-4-8-22(2)13-18-11-16(19)12-25(18)14-17-5-6-21-23(17)3/h5-7,10,16,18H,4,8-9,11-14H2,1-3H3/t16-,18-/m0/s1
InChIKeyRYSPCZGPIWZHOF-WMZOPIPTSA-N
XLogP1.86
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.86
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]-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine (CID 128972594) is N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine is Cc1nccn1CCCN(C)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]-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine?
The InChIKey is RYSPCZGPIWZHOF-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H29FN6/c1-15-20-7-10-24(15)9-4-8-22(2)13-18-11-16(19)12-25(18)14-17-5-6-21-23(17)3/h5-7,10,16,18H,4,8-9,11-14H2,1-3H3/t16-,18-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine?
N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine has a molecular weight of 348.47 g/mol, XLogP of 1.86, 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]-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine is sourced from PubChem (CID 128972594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).