N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-fluorobenzamide

C21H13ClFN7OS — CID 122522628

IUPACN-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-fluorobenzamide
SMILESO=C(Nc1cc(-c2nnc(Nc3ccc4[nH]ncc4c3Cl)s2)ccn1)c1ccc(F)cc1
InChIInChI=1S/C21H13ClFN7OS/c22-18-14-10-25-28-15(14)5-6-16(18)26-21-30-29-20(32-21)12-7-8-24-17(9-12)27-19(31)11-1-3-13(23)4-2-11/h1-10H,(H,25,28)(H,26,30)(H,24,27,31)
InChIKeyMCRMTUCBDJVSSF-UHFFFAOYSA-N
MW465.90 g/mol
LogP5.26
Rot. Bonds5

About N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-fluorobenzamide

N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-fluorobenzamide (PubChem CID 122522628) has the molecular formula C21H13ClFN7OS and a molecular weight of 465.90 g/mol. Its IUPAC name is N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-fluorobenzamide
PubChem CID122522628
Molecular FormulaC21H13ClFN7OS
Molecular Weight465.90 g/mol
Exact Mass465.06
IUPAC NameN-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-fluorobenzamide
SMILESO=C(Nc1cc(-c2nnc(Nc3ccc4[nH]ncc4c3Cl)s2)ccn1)c1ccc(F)cc1
InChIInChI=1S/C21H13ClFN7OS/c22-18-14-10-25-28-15(14)5-6-16(18)26-21-30-29-20(32-21)12-7-8-24-17(9-12)27-19(31)11-1-3-13(23)4-2-11/h1-10H,(H,25,28)(H,26,30)(H,24,27,31)
InChIKeyMCRMTUCBDJVSSF-UHFFFAOYSA-N
XLogP5.26
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.90
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-methoxypyrimidine-5-carboxamide
CID 122522623
N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]acetamide
CID 134398901
N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)phenyl]acetamide
CID 122522580
N-(4-chloro-1H-indazol-5-yl)-5-[3-(methylamino)phenyl]-1,3,4-thiadiazol-2-amine
CID 145146620
N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-(5-methyl-2-pyridinyl)acetamide
CID 122522657
N-[4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-3H-pyrrole-5-carboxamide
CID 148976599
N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-3-methylmorpholine-4-carboxamide
CID 139481607
4-methoxy-N-[3-[5-[(4-methyl-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]benzamide
CID 145146561
tert-butyl 4-chloro-5-[[3-[2-[(4-methoxybenzoyl)amino]-4-pyridinyl]-1,2,4-thiadiazol-5-yl]methyl]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide
CID 162102668
5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(methoxymethyl)-1-propan-2-ylpyridin-2-one;2,2,2-trifluoroacetic acid
CID 160726756
N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-methyl-1,2-oxazole-5-carboxamide
CID 160679932
tert-butyl 2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-nitrophenyl]acetate
CID 122522583

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-fluorobenzamide (CID 122522628) is N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-fluorobenzamide is O=C(Nc1cc(-c2nnc(Nc3ccc4[nH]ncc4c3Cl)s2)ccn1)c1ccc(F)cc1.
What is the InChIKey of N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-fluorobenzamide?
The InChIKey is MCRMTUCBDJVSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFN7OS/c22-18-14-10-25-28-15(14)5-6-16(18)26-21-30-29-20(32-21)12-7-8-24-17(9-12)27-19(31)11-1-3-13(23)4-2-11/h1-10H,(H,25,28)(H,26,30)(H,24,27,31).
What are the key properties of N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-fluorobenzamide?
N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-fluorobenzamide has a molecular weight of 465.90 g/mol, XLogP of 5.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-fluorobenzamide is sourced from PubChem (CID 122522628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).