N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide

C17H22F2N4O — CID 98763965

IUPACN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide
SMILESC[C@H](NC(=O)CN[C@@H](C)[C@H](C)n1cccn1)c1ccc(F)cc1F
InChIInChI=1S/C17H22F2N4O/c1-11(13(3)23-8-4-7-21-23)20-10-17(24)22-12(2)15-6-5-14(18)9-16(15)19/h4-9,11-13,20H,10H2,1-3H3,(H,22,24)/t11-,12-,13-/m0/s1
InChIKeyMBWQQNZUPGSDPQ-AVGNSLFASA-N
MW336.39 g/mol
LogP2.58
Rot. Bonds7

About N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide

N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide (PubChem CID 98763965) has the molecular formula C17H22F2N4O and a molecular weight of 336.39 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide
PubChem CID98763965
Molecular FormulaC17H22F2N4O
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC NameN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide
SMILESC[C@H](NC(=O)CN[C@@H](C)[C@H](C)n1cccn1)c1ccc(F)cc1F
InChIInChI=1S/C17H22F2N4O/c1-11(13(3)23-8-4-7-21-23)20-10-17(24)22-12(2)15-6-5-14(18)9-16(15)19/h4-9,11-13,20H,10H2,1-3H3,(H,22,24)/t11-,12-,13-/m0/s1
InChIKeyMBWQQNZUPGSDPQ-AVGNSLFASA-N
XLogP2.58
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzhydrylamino)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 8596226
2-(tert-butylamino)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 31311994
N-[1-(2,4-difluorophenyl)ethyl]-6-pyrazol-1-ylpyridine-3-carboxamide
CID 42939102
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 8782184
N-[1-(2,4-difluorophenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 51150426
3-(aminomethyl)-N-[1-(2,4-difluorophenyl)ethyl]pentanamide
CID 81075854
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]acetamide
CID 9369268
2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-N-pyridin-3-ylacetamide
CID 95345808
2-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetamide
CID 94081336
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]acetamide
CID 9369318
N-[1-(2,4-difluorophenyl)ethyl]-2-quinolin-2-ylsulfanylacetamide
CID 42984842
N-[1-(2,4-difluorophenyl)ethyl]-2-(4-hydroxyphenyl)acetamide
CID 78806063

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide?
The IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide (CID 98763965) is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide.
What is the SMILES notation for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide?
The canonical SMILES for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide is C[C@H](NC(=O)CN[C@@H](C)[C@H](C)n1cccn1)c1ccc(F)cc1F.
What is the InChIKey of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide?
The InChIKey is MBWQQNZUPGSDPQ-AVGNSLFASA-N. The full InChI is InChI=1S/C17H22F2N4O/c1-11(13(3)23-8-4-7-21-23)20-10-17(24)22-12(2)15-6-5-14(18)9-16(15)19/h4-9,11-13,20H,10H2,1-3H3,(H,22,24)/t11-,12-,13-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide?
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide has a molecular weight of 336.39 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide is sourced from PubChem (CID 98763965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).