4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazole

C25H16ClF4N3S — CID 51036878

IUPAC4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazole
SMILESCC(c1sc(-c2cccnc2)nc1-c1ccc2[nH]c(-c3c(F)cccc3Cl)cc2c1)C(F)(F)F
InChIInChI=1S/C25H16ClF4N3S/c1-13(25(28,29)30)23-22(33-24(34-23)15-4-3-9-31-12-15)14-7-8-19-16(10-14)11-20(32-19)21-17(26)5-2-6-18(21)27/h2-13,32H,1H3
InChIKeyHGUZPQSMQQIOMB-UHFFFAOYSA-N
MW501.94 g/mol
LogP8.48
Rot. Bonds4

About 4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazole

4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazole (PubChem CID 51036878) has the molecular formula C25H16ClF4N3S and a molecular weight of 501.94 g/mol. Its IUPAC name is 4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazole
PubChem CID51036878
Molecular FormulaC25H16ClF4N3S
Molecular Weight501.94 g/mol
Exact Mass501.07
IUPAC Name4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazole
SMILESCC(c1sc(-c2cccnc2)nc1-c1ccc2[nH]c(-c3c(F)cccc3Cl)cc2c1)C(F)(F)F
InChIInChI=1S/C25H16ClF4N3S/c1-13(25(28,29)30)23-22(33-24(34-23)15-4-3-9-31-12-15)14-7-8-19-16(10-14)11-20(32-19)21-17(26)5-2-6-18(21)27/h2-13,32H,1H3
InChIKeyHGUZPQSMQQIOMB-UHFFFAOYSA-N
XLogP8.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.94
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazole?
The IUPAC name of 4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazole (CID 51036878) is 4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazole.
What is the SMILES notation for 4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazole?
The canonical SMILES for 4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazole is CC(c1sc(-c2cccnc2)nc1-c1ccc2[nH]c(-c3c(F)cccc3Cl)cc2c1)C(F)(F)F.
What is the InChIKey of 4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazole?
The InChIKey is HGUZPQSMQQIOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF4N3S/c1-13(25(28,29)30)23-22(33-24(34-23)15-4-3-9-31-12-15)14-7-8-19-16(10-14)11-20(32-19)21-17(26)5-2-6-18(21)27/h2-13,32H,1H3.
What are the key properties of 4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazole?
4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazole has a molecular weight of 501.94 g/mol, XLogP of 8.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazole is sourced from PubChem (CID 51036878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).