N-(6-chloro-4-methoxy-3-pyridinyl)-3-(6-fluoro-3-propan-2-yl-2-pyridinyl)-1-sulfamoylazetidine-3-carboxamide

C18H21ClFN5O4S — CID 155413052

IUPACN-(6-chloro-4-methoxy-3-pyridinyl)-3-(6-fluoro-3-propan-2-yl-2-pyridinyl)-1-sulfamoylazetidine-3-carboxamide
SMILESCOc1cc(Cl)ncc1NC(=O)C1(c2nc(F)ccc2C(C)C)CN(S(N)(=O)=O)C1
InChIInChI=1S/C18H21ClFN5O4S/c1-10(2)11-4-5-15(20)24-16(11)18(8-25(9-18)30(21,27)28)17(26)23-12-7-22-14(19)6-13(12)29-3/h4-7,10H,8-9H2,1-3H3,(H,23,26)(H2,21,27,28)
InChIKeyXTJGJGZSRQSFOG-UHFFFAOYSA-N
MW457.92 g/mol
LogP1.80
Rot. Bonds6

About N-(6-chloro-4-methoxy-3-pyridinyl)-3-(6-fluoro-3-propan-2-yl-2-pyridinyl)-1-sulfamoylazetidine-3-carboxamide

N-(6-chloro-4-methoxy-3-pyridinyl)-3-(6-fluoro-3-propan-2-yl-2-pyridinyl)-1-sulfamoylazetidine-3-carboxamide (PubChem CID 155413052) has the molecular formula C18H21ClFN5O4S and a molecular weight of 457.92 g/mol. Its IUPAC name is N-(6-chloro-4-methoxy-3-pyridinyl)-3-(6-fluoro-3-propan-2-yl-2-pyridinyl)-1-sulfamoylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-4-methoxy-3-pyridinyl)-3-(6-fluoro-3-propan-2-yl-2-pyridinyl)-1-sulfamoylazetidine-3-carboxamide
PubChem CID155413052
Molecular FormulaC18H21ClFN5O4S
Molecular Weight457.92 g/mol
Exact Mass457.10
IUPAC NameN-(6-chloro-4-methoxy-3-pyridinyl)-3-(6-fluoro-3-propan-2-yl-2-pyridinyl)-1-sulfamoylazetidine-3-carboxamide
SMILESCOc1cc(Cl)ncc1NC(=O)C1(c2nc(F)ccc2C(C)C)CN(S(N)(=O)=O)C1
InChIInChI=1S/C18H21ClFN5O4S/c1-10(2)11-4-5-15(20)24-16(11)18(8-25(9-18)30(21,27)28)17(26)23-12-7-22-14(19)6-13(12)29-3/h4-7,10H,8-9H2,1-3H3,(H,23,26)(H2,21,27,28)
InChIKeyXTJGJGZSRQSFOG-UHFFFAOYSA-N
XLogP1.80
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.92
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[6-chloro-4-[(2S)-1-methoxypropan-2-yl]oxy-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carboxamide
CID 155413358
N-(6-chloro-4-methoxy-3-pyridinyl)-3-(2-propan-2-ylphenyl)-1-[2-(sulfamoylamino)ethyl]azetidine-3-carboxamide
CID 155743611
N-(6-chloro-4-methoxy-3-pyridinyl)-3,3-dimethyl-1-(2-propan-2-ylphenyl)cyclobutane-1-carboxamide
CID 167456287
methyl 4-[3-[(6-chloro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylbutanoate
CID 155743614
N-(6-chloro-4-methoxy-3-pyridinyl)-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 155413280
tert-butyl 3-[(6-fluoro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate
CID 162720225
2-chloro-N-methyl-5-[[1-methylsulfonyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
CID 177210954
4-fluoro-5-methyl-2-[[3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carbonyl]amino]benzoic acid
CID 177211352
4-[3-[(6-chloro-4-ethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylbutanoic acid
CID 155413313
methyl 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-fluoropyridine-3-carboxylate
CID 177211159
methyl 4-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-3-fluorobenzoate
CID 177211105
3-(6-chloro-4-methoxy-3-pyridinyl)-1-(1-cyclobutylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)urea
CID 167456753

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methoxy-3-pyridinyl)-3-(6-fluoro-3-propan-2-yl-2-pyridinyl)-1-sulfamoylazetidine-3-carboxamide?
The IUPAC name of N-(6-chloro-4-methoxy-3-pyridinyl)-3-(6-fluoro-3-propan-2-yl-2-pyridinyl)-1-sulfamoylazetidine-3-carboxamide (CID 155413052) is N-(6-chloro-4-methoxy-3-pyridinyl)-3-(6-fluoro-3-propan-2-yl-2-pyridinyl)-1-sulfamoylazetidine-3-carboxamide.
What is the SMILES notation for N-(6-chloro-4-methoxy-3-pyridinyl)-3-(6-fluoro-3-propan-2-yl-2-pyridinyl)-1-sulfamoylazetidine-3-carboxamide?
The canonical SMILES for N-(6-chloro-4-methoxy-3-pyridinyl)-3-(6-fluoro-3-propan-2-yl-2-pyridinyl)-1-sulfamoylazetidine-3-carboxamide is COc1cc(Cl)ncc1NC(=O)C1(c2nc(F)ccc2C(C)C)CN(S(N)(=O)=O)C1.
What is the InChIKey of N-(6-chloro-4-methoxy-3-pyridinyl)-3-(6-fluoro-3-propan-2-yl-2-pyridinyl)-1-sulfamoylazetidine-3-carboxamide?
The InChIKey is XTJGJGZSRQSFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5O4S/c1-10(2)11-4-5-15(20)24-16(11)18(8-25(9-18)30(21,27)28)17(26)23-12-7-22-14(19)6-13(12)29-3/h4-7,10H,8-9H2,1-3H3,(H,23,26)(H2,21,27,28).
What are the key properties of N-(6-chloro-4-methoxy-3-pyridinyl)-3-(6-fluoro-3-propan-2-yl-2-pyridinyl)-1-sulfamoylazetidine-3-carboxamide?
N-(6-chloro-4-methoxy-3-pyridinyl)-3-(6-fluoro-3-propan-2-yl-2-pyridinyl)-1-sulfamoylazetidine-3-carboxamide has a molecular weight of 457.92 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methoxy-3-pyridinyl)-3-(6-fluoro-3-propan-2-yl-2-pyridinyl)-1-sulfamoylazetidine-3-carboxamide is sourced from PubChem (CID 155413052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).