N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide

C22H16F6N6OS — CID 147900882

IUPACN-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide
SMILESCc1nn(C(C)c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)c1nnc(-c2ccccn2)s1
InChIInChI=1S/C22H16F6N6OS/c1-11-17(30-18(35)20-32-31-19(36-20)16-5-3-4-8-29-16)10-34(33-11)12(2)14-7-6-13(21(23,24)25)9-15(14)22(26,27)28/h3-10,12H,1-2H3,(H,30,35)
InChIKeyIEFWBKPEAQZWHV-UHFFFAOYSA-N
MW526.47 g/mol
LogP6.00
Rot. Bonds5

About N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide

N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 147900882) has the molecular formula C22H16F6N6OS and a molecular weight of 526.47 g/mol. Its IUPAC name is N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide
PubChem CID147900882
Molecular FormulaC22H16F6N6OS
Molecular Weight526.47 g/mol
Exact Mass526.10
IUPAC NameN-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide
SMILESCc1nn(C(C)c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)c1nnc(-c2ccccn2)s1
InChIInChI=1S/C22H16F6N6OS/c1-11-17(30-18(35)20-32-31-19(36-20)16-5-3-4-8-29-16)10-34(33-11)12(2)14-7-6-13(21(23,24)25)9-15(14)22(26,27)28/h3-10,12H,1-2H3,(H,30,35)
InChIKeyIEFWBKPEAQZWHV-UHFFFAOYSA-N
XLogP6.00
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.47
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(tert-butyl)-N-(2-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-1H-benzo[c]azepin-5-yl)-1,3,4-thiadiazole-2-carboxamide
CID 135355929
N-(1-benzylpyrazol-4-yl)-2-(3-pyridin-2-ylpyrazol-1-yl)acetamide
CID 141484723
5-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 162652385
3-(1-methyl-1H-pyrazol-3-yl)-N-[4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118392500
US10344025, Example 484
CID 118646579
US10344025, Example 481
CID 118646662
US10344025, Example 480
CID 118646678
N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 147340712
N-(1-(1-(2,4-bis(trifluoromethyl)phenyl)ethyl)-1H-pyrazol-4-yl)-2-(pridin-2-yl)thiazole-5-carboxamide
CID 147340714
N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrimidin-4-yl-1,3,4-thiadiazole-2-carboxamide
CID 147442506
N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide
CID 147900880
N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide
CID 152797761

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide (CID 147900882) is N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide is Cc1nn(C(C)c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)c1nnc(-c2ccccn2)s1.
What is the InChIKey of N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is IEFWBKPEAQZWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N6OS/c1-11-17(30-18(35)20-32-31-19(36-20)16-5-3-4-8-29-16)10-34(33-11)12(2)14-7-6-13(21(23,24)25)9-15(14)22(26,27)28/h3-10,12H,1-2H3,(H,30,35).
What are the key properties of N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide?
N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 526.47 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 147900882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).