N-[3,4-difluoro-5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide

C20H14F2N8OS — CID 122522616

IUPACN-[3,4-difluoro-5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2cc(F)c(F)c(-c3nnc(Nc4ccc5[nH]ncc5c4)s3)c2)cn1
InChIInChI=1S/C20H14F2N8OS/c1-30-9-11(8-24-30)18(31)25-13-5-14(17(22)15(21)6-13)19-28-29-20(32-19)26-12-2-3-16-10(4-12)7-23-27-16/h2-9H,1H3,(H,23,27)(H,25,31)(H,26,29)
InChIKeyLVLVWWDLKXBNIL-UHFFFAOYSA-N
MW452.45 g/mol
LogP4.09
Rot. Bonds5

About N-[3,4-difluoro-5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide

N-[3,4-difluoro-5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide (PubChem CID 122522616) has the molecular formula C20H14F2N8OS and a molecular weight of 452.45 g/mol. Its IUPAC name is N-[3,4-difluoro-5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3,4-difluoro-5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide
PubChem CID122522616
Molecular FormulaC20H14F2N8OS
Molecular Weight452.45 g/mol
Exact Mass452.10
IUPAC NameN-[3,4-difluoro-5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2cc(F)c(F)c(-c3nnc(Nc4ccc5[nH]ncc5c4)s3)c2)cn1
InChIInChI=1S/C20H14F2N8OS/c1-30-9-11(8-24-30)18(31)25-13-5-14(17(22)15(21)6-13)19-28-29-20(32-19)26-12-2-3-16-10(4-12)7-23-27-16/h2-9H,1H3,(H,23,27)(H,25,31)(H,26,29)
InChIKeyLVLVWWDLKXBNIL-UHFFFAOYSA-N
XLogP4.09
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3,4-difluoro-5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[3,4-difluoro-5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide (CID 122522616) is N-[3,4-difluoro-5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3,4-difluoro-5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[3,4-difluoro-5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2cc(F)c(F)c(-c3nnc(Nc4ccc5[nH]ncc5c4)s3)c2)cn1.
What is the InChIKey of N-[3,4-difluoro-5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is LVLVWWDLKXBNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N8OS/c1-30-9-11(8-24-30)18(31)25-13-5-14(17(22)15(21)6-13)19-28-29-20(32-19)26-12-2-3-16-10(4-12)7-23-27-16/h2-9H,1H3,(H,23,27)(H,25,31)(H,26,29).
What are the key properties of N-[3,4-difluoro-5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide?
N-[3,4-difluoro-5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 452.45 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-difluoro-5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 122522616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).