3-[(2-chloroacetyl)amino]-3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylcarbamoyl]azetidine-1-carboxylic acid

C17H18ClFN6O4 — CID 175040696

IUPAC3-[(2-chloroacetyl)amino]-3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylcarbamoyl]azetidine-1-carboxylic acid
SMILESCC(NC(=O)C1(NC(=O)CCl)CN(C(=O)O)C1)c1ccc(-n2cc(F)cn2)nc1
InChIInChI=1S/C17H18ClFN6O4/c1-10(11-2-3-13(20-5-11)25-7-12(19)6-21-25)22-15(27)17(23-14(26)4-18)8-24(9-17)16(28)29/h2-3,5-7,10H,4,8-9H2,1H3,(H,22,27)(H,23,26)(H,28,29)
InChIKeyBNRYQIPFLCBOJN-UHFFFAOYSA-N
MW424.82 g/mol
LogP0.67
Rot. Bonds6

About 3-[(2-chloroacetyl)amino]-3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylcarbamoyl]azetidine-1-carboxylic acid

3-[(2-chloroacetyl)amino]-3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylcarbamoyl]azetidine-1-carboxylic acid (PubChem CID 175040696) has the molecular formula C17H18ClFN6O4 and a molecular weight of 424.82 g/mol. Its IUPAC name is 3-[(2-chloroacetyl)amino]-3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylcarbamoyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chloroacetyl)amino]-3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylcarbamoyl]azetidine-1-carboxylic acid
PubChem CID175040696
Molecular FormulaC17H18ClFN6O4
Molecular Weight424.82 g/mol
Exact Mass424.11
IUPAC Name3-[(2-chloroacetyl)amino]-3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylcarbamoyl]azetidine-1-carboxylic acid
SMILESCC(NC(=O)C1(NC(=O)CCl)CN(C(=O)O)C1)c1ccc(-n2cc(F)cn2)nc1
InChIInChI=1S/C17H18ClFN6O4/c1-10(11-2-3-13(20-5-11)25-7-12(19)6-21-25)22-15(27)17(23-14(26)4-18)8-24(9-17)16(28)29/h2-3,5-7,10H,4,8-9H2,1H3,(H,22,27)(H,23,26)(H,28,29)
InChIKeyBNRYQIPFLCBOJN-UHFFFAOYSA-N
XLogP0.67
TPSA129.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.82
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexanecarboxamide
CID 142475463
tert-butyl N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamate
CID 146398960
(1R)-N-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,2-dimethylcyclohexane-1-carboxamide
CID 145307264
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]propyl]propanamide
CID 175370478
N-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]formamide
CID 142278872
N-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methylcyclopentane-1-carboxamide;6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 142278894
3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide
CID 140839103
ethane;(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethanamine
CID 145307256
1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethanamine;dihydrochloride
CID 146157882
cis-(1S,3S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-3-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclopentane-1-carboxamide
CID 134208574
(1R,3R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]bicyclo[2.1.0]pentane-1-carboxamide
CID 137425758
cis-(1S,3S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclopentane-1-carboxamide
CID 134216899

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloroacetyl)amino]-3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylcarbamoyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[(2-chloroacetyl)amino]-3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylcarbamoyl]azetidine-1-carboxylic acid (CID 175040696) is 3-[(2-chloroacetyl)amino]-3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylcarbamoyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[(2-chloroacetyl)amino]-3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylcarbamoyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[(2-chloroacetyl)amino]-3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylcarbamoyl]azetidine-1-carboxylic acid is CC(NC(=O)C1(NC(=O)CCl)CN(C(=O)O)C1)c1ccc(-n2cc(F)cn2)nc1.
What is the InChIKey of 3-[(2-chloroacetyl)amino]-3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylcarbamoyl]azetidine-1-carboxylic acid?
The InChIKey is BNRYQIPFLCBOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN6O4/c1-10(11-2-3-13(20-5-11)25-7-12(19)6-21-25)22-15(27)17(23-14(26)4-18)8-24(9-17)16(28)29/h2-3,5-7,10H,4,8-9H2,1H3,(H,22,27)(H,23,26)(H,28,29).
What are the key properties of 3-[(2-chloroacetyl)amino]-3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylcarbamoyl]azetidine-1-carboxylic acid?
3-[(2-chloroacetyl)amino]-3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylcarbamoyl]azetidine-1-carboxylic acid has a molecular weight of 424.82 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloroacetyl)amino]-3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylcarbamoyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 175040696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).