N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine

C17H25FN6 — CID 128971477

IUPACN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine
SMILESCC(CCn1cccn1)NC[C@@H]1C[C@H](F)CN1Cc1cncnc1
InChIInChI=1S/C17H25FN6/c1-14(3-6-24-5-2-4-22-24)21-10-17-7-16(18)12-23(17)11-15-8-19-13-20-9-15/h2,4-5,8-9,13-14,16-17,21H,3,6-7,10-12H2,1H3/t14?,16-,17-/m0/s1
InChIKeyJXHBBZVSTIFWMK-HGVHAKBWSA-N
MW332.43 g/mol
LogP1.65
Rot. Bonds8

About N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine

N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine (PubChem CID 128971477) has the molecular formula C17H25FN6 and a molecular weight of 332.43 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine
PubChem CID128971477
Molecular FormulaC17H25FN6
Molecular Weight332.43 g/mol
Exact Mass332.21
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine
SMILESCC(CCn1cccn1)NC[C@@H]1C[C@H](F)CN1Cc1cncnc1
InChIInChI=1S/C17H25FN6/c1-14(3-6-24-5-2-4-22-24)21-10-17-7-16(18)12-23(17)11-15-8-19-13-20-9-15/h2,4-5,8-9,13-14,16-17,21H,3,6-7,10-12H2,1H3/t14?,16-,17-/m0/s1
InChIKeyJXHBBZVSTIFWMK-HGVHAKBWSA-N
XLogP1.65
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine (CID 128971477) is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine is CC(CCn1cccn1)NC[C@@H]1C[C@H](F)CN1Cc1cncnc1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine?
The InChIKey is JXHBBZVSTIFWMK-HGVHAKBWSA-N. The full InChI is InChI=1S/C17H25FN6/c1-14(3-6-24-5-2-4-22-24)21-10-17-7-16(18)12-23(17)11-15-8-19-13-20-9-15/h2,4-5,8-9,13-14,16-17,21H,3,6-7,10-12H2,1H3/t14?,16-,17-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine?
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine has a molecular weight of 332.43 g/mol, XLogP of 1.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine is sourced from PubChem (CID 128971477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).