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N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxamide

C20H13F6N7OS — CID 157022856

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cnc(Nc2ncccn2)s1
InChIInChI=1S/C20H13F6N7OS/c21-19(22,23)12-3-2-11(14(6-12)20(24,25)26)9-33-10-13(7-30-33)31-16(34)15-8-29-18(35-15)32-17-27-4-1-5-28-17/h1-8,10H,9H2,(H,31,34)(H,27,28,29,32)
InChIKeyKUWAZQUCPGLYGX-UHFFFAOYSA-N
MW513.43 g/mol
LogP5.21
Rot. Bonds6

About N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxamide

N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxamide (PubChem CID 157022856) has the molecular formula C20H13F6N7OS and a molecular weight of 513.43 g/mol. Its IUPAC name is N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxamide
PubChem CID157022856
Molecular FormulaC20H13F6N7OS
Molecular Weight513.43 g/mol
Exact Mass513.08
IUPAC NameN-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cnc(Nc2ncccn2)s1
InChIInChI=1S/C20H13F6N7OS/c21-19(22,23)12-3-2-11(14(6-12)20(24,25)26)9-33-10-13(7-30-33)31-16(34)15-8-29-18(35-15)32-17-27-4-1-5-28-17/h1-8,10H,9H2,(H,31,34)(H,27,28,29,32)
InChIKeyKUWAZQUCPGLYGX-UHFFFAOYSA-N
XLogP5.21
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.43
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxamide (CID 157022856) is N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxamide is O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cnc(Nc2ncccn2)s1.
What is the InChIKey of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxamide?
The InChIKey is KUWAZQUCPGLYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6N7OS/c21-19(22,23)12-3-2-11(14(6-12)20(24,25)26)9-33-10-13(7-30-33)31-16(34)15-8-29-18(35-15)32-17-27-4-1-5-28-17/h1-8,10H,9H2,(H,31,34)(H,27,28,29,32).
What are the key properties of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxamide?
N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxamide has a molecular weight of 513.43 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 157022856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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