1-(7-ethyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea

C19H16F3N7OS — CID 134217692

IUPAC1-(7-ethyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCCc1c(NC(=O)Nc2cnc(-n3cccn3)c(C(F)(F)F)c2)cnc2sc(C)nc12
InChIInChI=1S/C19H16F3N7OS/c1-3-12-14(9-24-17-15(12)26-10(2)31-17)28-18(30)27-11-7-13(19(20,21)22)16(23-8-11)29-6-4-5-25-29/h4-9H,3H2,1-2H3,(H2,27,28,30)
InChIKeySBMHABSKVYEMPO-UHFFFAOYSA-N
MW447.45 g/mol
LogP4.81
Rot. Bonds4

About 1-(7-ethyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea

1-(7-ethyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 134217692) has the molecular formula C19H16F3N7OS and a molecular weight of 447.45 g/mol. Its IUPAC name is 1-(7-ethyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(7-ethyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID134217692
Molecular FormulaC19H16F3N7OS
Molecular Weight447.45 g/mol
Exact Mass447.11
IUPAC Name1-(7-ethyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCCc1c(NC(=O)Nc2cnc(-n3cccn3)c(C(F)(F)F)c2)cnc2sc(C)nc12
InChIInChI=1S/C19H16F3N7OS/c1-3-12-14(9-24-17-15(12)26-10(2)31-17)28-18(30)27-11-7-13(19(20,21)22)16(23-8-11)29-6-4-5-25-29/h4-9H,3H2,1-2H3,(H2,27,28,30)
InChIKeySBMHABSKVYEMPO-UHFFFAOYSA-N
XLogP4.81
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(7-ethyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-(7-ethyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea (CID 134217692) is 1-(7-ethyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-(7-ethyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-(7-ethyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea is CCc1c(NC(=O)Nc2cnc(-n3cccn3)c(C(F)(F)F)c2)cnc2sc(C)nc12.
What is the InChIKey of 1-(7-ethyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is SBMHABSKVYEMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N7OS/c1-3-12-14(9-24-17-15(12)26-10(2)31-17)28-18(30)27-11-7-13(19(20,21)22)16(23-8-11)29-6-4-5-25-29/h4-9H,3H2,1-2H3,(H2,27,28,30).
What are the key properties of 1-(7-ethyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea?
1-(7-ethyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 447.45 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-ethyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 134217692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).