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

C17H25FN6 — CID 129336245

IUPAC(2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine
SMILESC[C@H](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+/m1/s1
InChIKeyJXHBBZVSTIFWMK-PVAVHDDUSA-N
MW332.43 g/mol
LogP1.65
Rot. Bonds8

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

(2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine (PubChem CID 129336245) has the molecular formula C17H25FN6 and a molecular weight of 332.43 g/mol. Its IUPAC name is (2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine.

Molecular Properties

Compound Name(2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine
PubChem CID129336245
Molecular FormulaC17H25FN6
Molecular Weight332.43 g/mol
Exact Mass332.21
IUPAC Name(2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine
SMILESC[C@H](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+/m1/s1
InChIKeyJXHBBZVSTIFWMK-PVAVHDDUSA-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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Related Compounds

US9663526, Example 64
CID 118878088
US9663526, Example 63
CID 118878145
US9932325, Example 183
CID 132232414
US9932325, Example 182
CID 132232466
1-Methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 45831220
1-pyrazol-1-yl-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]propan-2-amine
CID 53522536
1-[3-(4-Methylpyrazol-1-yl)piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 53560138
2-(4-methylpyrazol-1-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]ethanamine
CID 53614784
1-[(1-Methylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)piperidine
CID 56780345
2-[(4-Methylpyrazol-1-yl)methyl]-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperidine
CID 56780377
2-pyrazol-1-yl-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine
CID 56817471
N,N-dimethyl-1-[2-[1-[(1-propylpyrazol-4-yl)methyl]pyrrolidin-2-yl]pyrimidin-4-yl]methanamine
CID 110117217

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine?
The IUPAC name of (2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine (CID 129336245) is (2R)-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 (2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine?
The canonical SMILES for (2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine is C[C@H](CCn1cccn1)NC[C@@H]1C[C@H](F)CN1Cc1cncnc1.
What is the InChIKey of (2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine?
The InChIKey is JXHBBZVSTIFWMK-PVAVHDDUSA-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+/m1/s1.
What are the key properties of (2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine?
(2R)-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 (2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine is sourced from PubChem (CID 129336245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).