5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid

C19H16F3N5O3S — CID 59208435

IUPAC5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCC(C)NC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)O)c2)cn1
InChIInChI=1S/C19H16F3N5O3S/c1-9(2)25-18(30)27-15-4-12(16-26-14(8-31-16)19(20,21)22)13(7-24-15)10-3-11(17(28)29)6-23-5-10/h3-9H,1-2H3,(H,28,29)(H2,24,25,27,30)
InChIKeyKLJAEWUBHGLOMQ-UHFFFAOYSA-N
MW451.43 g/mol
LogP4.51
Rot. Bonds5

About 5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid

5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid (PubChem CID 59208435) has the molecular formula C19H16F3N5O3S and a molecular weight of 451.43 g/mol. Its IUPAC name is 5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid
PubChem CID59208435
Molecular FormulaC19H16F3N5O3S
Molecular Weight451.43 g/mol
Exact Mass451.09
IUPAC Name5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCC(C)NC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)O)c2)cn1
InChIInChI=1S/C19H16F3N5O3S/c1-9(2)25-18(30)27-15-4-12(16-26-14(8-31-16)19(20,21)22)13(7-24-15)10-3-11(17(28)29)6-23-5-10/h3-9H,1-2H3,(H,28,29)(H2,24,25,27,30)
InChIKeyKLJAEWUBHGLOMQ-UHFFFAOYSA-N
XLogP4.51
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid (CID 59208435) is 5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid is CC(C)NC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)O)c2)cn1.
What is the InChIKey of 5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid?
The InChIKey is KLJAEWUBHGLOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O3S/c1-9(2)25-18(30)27-15-4-12(16-26-14(8-31-16)19(20,21)22)13(7-24-15)10-3-11(17(28)29)6-23-5-10/h3-9H,1-2H3,(H,28,29)(H2,24,25,27,30).
What are the key properties of 5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid?
5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid has a molecular weight of 451.43 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59208435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).