N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

C18H25FN4O3S — CID 66644459

IUPACN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1cc(C(C)(C)C)n[nH]1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C18H25FN4O3S/c1-11(12-6-7-15(14(19)8-12)23-27(5,25)26)17(24)20-10-13-9-16(22-21-13)18(2,3)4/h6-9,11,23H,10H2,1-5H3,(H,20,24)(H,21,22)
InChIKeyASNQVMHBDVDGAL-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.64
Rot. Bonds6

About N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 66644459) has the molecular formula C18H25FN4O3S and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID66644459
Molecular FormulaC18H25FN4O3S
Molecular Weight396.49 g/mol
Exact Mass396.16
IUPAC NameN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1cc(C(C)(C)C)n[nH]1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C18H25FN4O3S/c1-11(12-6-7-15(14(19)8-12)23-27(5,25)26)17(24)20-10-13-9-16(22-21-13)18(2,3)4/h6-9,11,23H,10H2,1-5H3,(H,20,24)(H,21,22)
InChIKeyASNQVMHBDVDGAL-UHFFFAOYSA-N
XLogP2.64
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 67440314
N-[[6-tert-butyl-2-(3-methylbutoxy)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 67441632
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 25063518
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[(4-iodophenyl)methyl]propanamide
CID 57403413
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 25063516
N-[[2,4-dibromo-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 87840143
N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 90236125
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-4-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 71503662
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-(naphthalen-2-ylmethyl)propanamide
CID 57391194
N-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 25063557
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-propyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 118707572
(2R)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
CID 97207810

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 66644459) is N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CC(C(=O)NCc1cc(C(C)(C)C)n[nH]1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is ASNQVMHBDVDGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O3S/c1-11(12-6-7-15(14(19)8-12)23-27(5,25)26)17(24)20-10-13-9-16(22-21-13)18(2,3)4/h6-9,11,23H,10H2,1-5H3,(H,20,24)(H,21,22).
What are the key properties of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 396.49 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 66644459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).