(2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide

C17H22ClFN4O — CID 31374774

IUPAC(2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
SMILESCC(C)n1nccc1NC(=O)[C@H](C)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C17H22ClFN4O/c1-11(2)23-16(8-9-20-23)21-17(24)12(3)22(4)10-13-14(18)6-5-7-15(13)19/h5-9,11-12H,10H2,1-4H3,(H,21,24)/t12-/m0/s1
InChIKeyHUBSMQXQYVAYTC-LBPRGKRZSA-N
MW352.84 g/mol
LogP3.72
Rot. Bonds6

About (2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide

(2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide (PubChem CID 31374774) has the molecular formula C17H22ClFN4O and a molecular weight of 352.84 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
PubChem CID31374774
Molecular FormulaC17H22ClFN4O
Molecular Weight352.84 g/mol
Exact Mass352.15
IUPAC Name(2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
SMILESCC(C)n1nccc1NC(=O)[C@H](C)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C17H22ClFN4O/c1-11(2)23-16(8-9-20-23)21-17(24)12(3)22(4)10-13-14(18)6-5-7-15(13)19/h5-9,11-12H,10H2,1-4H3,(H,21,24)/t12-/m0/s1
InChIKeyHUBSMQXQYVAYTC-LBPRGKRZSA-N
XLogP3.72
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(5-fluoro-2-methylphenyl)propanamide
CID 55524827
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CID 2443670
2-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 56792911
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[(4-chlorophenyl)methyl]propanamide
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2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 24506938
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775496
(2R)-2-[methyl-[2-(2-methylphenoxy)ethyl]amino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
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2-chloro-N-[2-[(2-propan-2-ylpyrazol-3-yl)carbamoylamino]ethyl]benzamide
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(2S)-2-[1-adamantylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
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N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
(2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-[(3-cyanophenyl)methyl-methylamino]propanamide
CID 95155713
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide?
The IUPAC name of (2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide (CID 31374774) is (2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide?
The canonical SMILES for (2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide is CC(C)n1nccc1NC(=O)[C@H](C)N(C)Cc1c(F)cccc1Cl.
What is the InChIKey of (2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide?
The InChIKey is HUBSMQXQYVAYTC-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22ClFN4O/c1-11(2)23-16(8-9-20-23)21-17(24)12(3)22(4)10-13-14(18)6-5-7-15(13)19/h5-9,11-12H,10H2,1-4H3,(H,21,24)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide?
(2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide has a molecular weight of 352.84 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide is sourced from PubChem (CID 31374774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).