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

C17H27FN6 — CID 129338589

IUPAC(2S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine
SMILESC[C@@H](CCn1cccn1)NC[C@@H]1C[C@H](F)CN1Cc1cnn(C)c1
InChIInChI=1S/C17H27FN6/c1-14(4-7-24-6-3-5-20-24)19-10-17-8-16(18)13-23(17)12-15-9-21-22(2)11-15/h3,5-6,9,11,14,16-17,19H,4,7-8,10,12-13H2,1-2H3/t14-,16-,17-/m0/s1
InChIKeyNIAXJVVPPRJXQE-XIRDDKMYSA-N
MW334.44 g/mol
LogP1.60
Rot. Bonds8

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

(2S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine (PubChem CID 129338589) has the molecular formula C17H27FN6 and a molecular weight of 334.44 g/mol. Its IUPAC name is (2S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine.

Molecular Properties

Compound Name(2S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine
PubChem CID129338589
Molecular FormulaC17H27FN6
Molecular Weight334.44 g/mol
Exact Mass334.23
IUPAC Name(2S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine
SMILESC[C@@H](CCn1cccn1)NC[C@@H]1C[C@H](F)CN1Cc1cnn(C)c1
InChIInChI=1S/C17H27FN6/c1-14(4-7-24-6-3-5-20-24)19-10-17-8-16(18)13-23(17)12-15-9-21-22(2)11-15/h3,5-6,9,11,14,16-17,19H,4,7-8,10,12-13H2,1-2H3/t14-,16-,17-/m0/s1
InChIKeyNIAXJVVPPRJXQE-XIRDDKMYSA-N
XLogP1.60
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine with MolForge

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Launch Full Analysis

Related Compounds

1-(pyrrolidin-2-ylmethyl)-1H-pyrazole
CID 25220770
{[(2S,4S)-4-fluoro-1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl}(methyl)amine
CID 119030855
1-[[1-(2-Pyrazol-1-ylethyl)pyrrolidin-2-yl]methyl]pyrazole
CID 56780448
[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanamine
CID 119030854
N-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
CID 72107414
(3R)-N-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
CID 95788203
(3S)-N-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
CID 95788204
1-(2-fluoroethyl)-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrazol-4-amine
CID 122167026
1-cyclopentyl-N-{[1-(2,2-difluoroethyl)-1H-pyrazol-4-yl]methyl}-1H-pyrazol-4-amine
CID 122167707
[(1-cyclopentyl-1H-pyrazol-4-yl)methyl]({[1-(2-fluoroethyl)-1H-pyrazol-4-yl]methyl})amine
CID 122167726
N-[(1-cyclopentyl-1H-pyrazol-4-yl)methyl]-1-(2-fluoroethyl)-1H-pyrazol-4-amine
CID 122167749
N-[(1-cyclopentyl-1H-pyrazol-4-yl)methyl]-1-(2,2-difluoroethyl)-1H-pyrazol-4-amine
CID 122167761

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine?
The IUPAC name of (2S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine (CID 129338589) is (2S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine.
What is the SMILES notation for (2S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine?
The canonical SMILES for (2S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine is C[C@@H](CCn1cccn1)NC[C@@H]1C[C@H](F)CN1Cc1cnn(C)c1.
What is the InChIKey of (2S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine?
The InChIKey is NIAXJVVPPRJXQE-XIRDDKMYSA-N. The full InChI is InChI=1S/C17H27FN6/c1-14(4-7-24-6-3-5-20-24)19-10-17-8-16(18)13-23(17)12-15-9-21-22(2)11-15/h3,5-6,9,11,14,16-17,19H,4,7-8,10,12-13H2,1-2H3/t14-,16-,17-/m0/s1.
What are the key properties of (2S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine?
(2S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine has a molecular weight of 334.44 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine is sourced from PubChem (CID 129338589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).