2-[4-(1-tert-butyl-5-methylpyrrol-3-yl)-2-fluorophenyl]-5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridine

C30H28FN3S — CID 67111729

IUPAC2-[4-(1-tert-butyl-5-methylpyrrol-3-yl)-2-fluorophenyl]-5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridine
SMILESCc1cc(-c2ccc(-c3nc4ccc(C5(c6ccccc6)CC5)nc4s3)c(F)c2)cn1C(C)(C)C
InChIInChI=1S/C30H28FN3S/c1-19-16-21(18-34(19)29(2,3)4)20-10-11-23(24(31)17-20)27-32-25-12-13-26(33-28(25)35-27)30(14-15-30)22-8-6-5-7-9-22/h5-13,16-18H,14-15H2,1-4H3
InChIKeyOJQDLEUCBFVLHD-UHFFFAOYSA-N
MW481.64 g/mol
LogP8.11
Rot. Bonds4

About 2-[4-(1-tert-butyl-5-methylpyrrol-3-yl)-2-fluorophenyl]-5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridine

2-[4-(1-tert-butyl-5-methylpyrrol-3-yl)-2-fluorophenyl]-5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridine (PubChem CID 67111729) has the molecular formula C30H28FN3S and a molecular weight of 481.64 g/mol. Its IUPAC name is 2-[4-(1-tert-butyl-5-methylpyrrol-3-yl)-2-fluorophenyl]-5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridine.

Molecular Properties

Compound Name2-[4-(1-tert-butyl-5-methylpyrrol-3-yl)-2-fluorophenyl]-5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridine
PubChem CID67111729
Molecular FormulaC30H28FN3S
Molecular Weight481.64 g/mol
Exact Mass481.20
IUPAC Name2-[4-(1-tert-butyl-5-methylpyrrol-3-yl)-2-fluorophenyl]-5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridine
SMILESCc1cc(-c2ccc(-c3nc4ccc(C5(c6ccccc6)CC5)nc4s3)c(F)c2)cn1C(C)(C)C
InChIInChI=1S/C30H28FN3S/c1-19-16-21(18-34(19)29(2,3)4)20-10-11-23(24(31)17-20)27-32-25-12-13-26(33-28(25)35-27)30(14-15-30)22-8-6-5-7-9-22/h5-13,16-18H,14-15H2,1-4H3
InChIKeyOJQDLEUCBFVLHD-UHFFFAOYSA-N
XLogP8.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-Fluoro-4-(5-(1-phenylcyclopropyl)thiazolo[5,4-b]pyridin-2-yl)phenyl)ethanamine
CID 57397896
2-(2-Fluorophenyl)-5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridine
CID 57397984
3-Fluoro-4-(5-(1-phenylcyclopropyl)thiazolo[5,4-b]pyridin-2-yl)benzenamine
CID 57403052
7-fluoro-2-methyl-4-(2-(piperidin-1-yl)ethyl)-4H-thiazolo[5,4-b]indole hydrochloride
CID 16187650
3-[3-Fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]propan-1-amine
CID 57392608
3-[[3-Fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl-methylamino]propanoic acid
CID 57392609
[3-Fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methanamine
CID 57399545
2-[4-(Pyridin-1-ium-1-ylmethyl)phenyl]-1,3-benzothiazole
CID 2774331
8-[[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]methyl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
CID 44305547
6-(3,5-Difluorophenyl)thieno[2,3-b]pyrazine
CID 118712790
2-[4-(1-Ethylpyridin-1-ium-4-yl)phenyl]-1,3-benzothiazole bromide
CID 164614172
4-Methyl-2-[2-(1-methylindol-3-yl)ethyl]-5-pyrrolidin-1-yl-1,3-thiazole
CID 169260109

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-tert-butyl-5-methylpyrrol-3-yl)-2-fluorophenyl]-5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridine?
The IUPAC name of 2-[4-(1-tert-butyl-5-methylpyrrol-3-yl)-2-fluorophenyl]-5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridine (CID 67111729) is 2-[4-(1-tert-butyl-5-methylpyrrol-3-yl)-2-fluorophenyl]-5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridine.
What is the SMILES notation for 2-[4-(1-tert-butyl-5-methylpyrrol-3-yl)-2-fluorophenyl]-5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridine?
The canonical SMILES for 2-[4-(1-tert-butyl-5-methylpyrrol-3-yl)-2-fluorophenyl]-5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridine is Cc1cc(-c2ccc(-c3nc4ccc(C5(c6ccccc6)CC5)nc4s3)c(F)c2)cn1C(C)(C)C.
What is the InChIKey of 2-[4-(1-tert-butyl-5-methylpyrrol-3-yl)-2-fluorophenyl]-5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridine?
The InChIKey is OJQDLEUCBFVLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3S/c1-19-16-21(18-34(19)29(2,3)4)20-10-11-23(24(31)17-20)27-32-25-12-13-26(33-28(25)35-27)30(14-15-30)22-8-6-5-7-9-22/h5-13,16-18H,14-15H2,1-4H3.
What are the key properties of 2-[4-(1-tert-butyl-5-methylpyrrol-3-yl)-2-fluorophenyl]-5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridine?
2-[4-(1-tert-butyl-5-methylpyrrol-3-yl)-2-fluorophenyl]-5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridine has a molecular weight of 481.64 g/mol, XLogP of 8.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-tert-butyl-5-methylpyrrol-3-yl)-2-fluorophenyl]-5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridine is sourced from PubChem (CID 67111729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).