5-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-4-(1-pyrrolidin-1-ylethenyl)-1,3-thiazole

C25H26FN5S — CID 143017660

IUPAC5-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-4-(1-pyrrolidin-1-ylethenyl)-1,3-thiazole
SMILESC=C(c1nc(-c2[nH]nc3c(C)cccc23)sc1-c1ccc(C(C)(C)F)nc1)N1CCCC1
InChIInChI=1S/C25H26FN5S/c1-15-8-7-9-18-20(15)29-30-22(18)24-28-21(16(2)31-12-5-6-13-31)23(32-24)17-10-11-19(27-14-17)25(3,4)26/h7-11,14H,2,5-6,12-13H2,1,3-4H3,(H,29,30)
InChIKeyWZYFHGNFGUUKCT-UHFFFAOYSA-N
MW447.58 g/mol
LogP6.33
Rot. Bonds5

About 5-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-4-(1-pyrrolidin-1-ylethenyl)-1,3-thiazole

5-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-4-(1-pyrrolidin-1-ylethenyl)-1,3-thiazole (PubChem CID 143017660) has the molecular formula C25H26FN5S and a molecular weight of 447.58 g/mol. Its IUPAC name is 5-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-4-(1-pyrrolidin-1-ylethenyl)-1,3-thiazole.

Molecular Properties

Compound Name5-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-4-(1-pyrrolidin-1-ylethenyl)-1,3-thiazole
PubChem CID143017660
Molecular FormulaC25H26FN5S
Molecular Weight447.58 g/mol
Exact Mass447.19
IUPAC Name5-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-4-(1-pyrrolidin-1-ylethenyl)-1,3-thiazole
SMILESC=C(c1nc(-c2[nH]nc3c(C)cccc23)sc1-c1ccc(C(C)(C)F)nc1)N1CCCC1
InChIInChI=1S/C25H26FN5S/c1-15-8-7-9-18-20(15)29-30-22(18)24-28-21(16(2)31-12-5-6-13-31)23(32-24)17-10-11-19(27-14-17)25(3,4)26/h7-11,14H,2,5-6,12-13H2,1,3-4H3,(H,29,30)
InChIKeyWZYFHGNFGUUKCT-UHFFFAOYSA-N
XLogP6.33
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-4-(1-pyrrolidin-1-ylethenyl)-1,3-thiazole?
The IUPAC name of 5-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-4-(1-pyrrolidin-1-ylethenyl)-1,3-thiazole (CID 143017660) is 5-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-4-(1-pyrrolidin-1-ylethenyl)-1,3-thiazole.
What is the SMILES notation for 5-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-4-(1-pyrrolidin-1-ylethenyl)-1,3-thiazole?
The canonical SMILES for 5-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-4-(1-pyrrolidin-1-ylethenyl)-1,3-thiazole is C=C(c1nc(-c2[nH]nc3c(C)cccc23)sc1-c1ccc(C(C)(C)F)nc1)N1CCCC1.
What is the InChIKey of 5-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-4-(1-pyrrolidin-1-ylethenyl)-1,3-thiazole?
The InChIKey is WZYFHGNFGUUKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5S/c1-15-8-7-9-18-20(15)29-30-22(18)24-28-21(16(2)31-12-5-6-13-31)23(32-24)17-10-11-19(27-14-17)25(3,4)26/h7-11,14H,2,5-6,12-13H2,1,3-4H3,(H,29,30).
What are the key properties of 5-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-4-(1-pyrrolidin-1-ylethenyl)-1,3-thiazole?
5-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-4-(1-pyrrolidin-1-ylethenyl)-1,3-thiazole has a molecular weight of 447.58 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-4-(1-pyrrolidin-1-ylethenyl)-1,3-thiazole is sourced from PubChem (CID 143017660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).