N-[1-[3-[[6-[4-[[2-(3-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]oxy]cyclobutyl]-3-[5-[2-[3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyrimidin-2-ylpyrazol-1-yl]cyclobutyl]oxyethyl]pyrazin-2-yl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

C56H46F3N23O5S3 — CID 135255066

IUPACN-[1-[3-[[6-[4-[[2-(3-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]oxy]cyclobutyl]-3-[5-[2-[3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyrimidin-2-ylpyrazol-1-yl]cyclobutyl]oxyethyl]pyrazin-2-yl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCc1n[nH]cc1-c1nc(C(=O)Nc2cn(CC(F)(F)F)nc2-c2ccc(OC3CC(n4cc(NC(=O)c5csc(-c6cn[nH]c6)n5)c(-c5cnc(CCOC6CC(n7cc(NC(=O)c8csc(-c9cn[nH]c9)n8)c(-c8ncccn8)n7)C6)cn5)n4)C3)cn2)cs1
InChIInChI=1S/C56H46F3N23O5S3/c1-28-37(19-69-76-28)55-75-45(26-90-55)52(85)70-40-21-80(27-56(57,58)59)77-46(40)38-4-3-34(18-64-38)87-36-11-33(12-36)81-22-41(71-50(83)43-24-88-53(73-43)29-13-65-66-14-29)47(78-81)39-20-62-31(17-63-39)5-8-86-35-9-32(10-35)82-23-42(48(79-82)49-60-6-2-7-61-49)72-51(84)44-25-89-54(74-44)30-15-67-68-16-30/h2-4,6-7,13-26,32-33,35-36H,5,8-12,27H2,1H3,(H,65,66)(H,67,68)(H,69,76)(H,70,85)(H,71,83)(H,72,84)
InChIKeyLCXJZBGZWOMDEB-UHFFFAOYSA-N
MW1274.33 g/mol
LogP9.16
Rot. Bonds21

About N-[1-[3-[[6-[4-[[2-(3-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]oxy]cyclobutyl]-3-[5-[2-[3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyrimidin-2-ylpyrazol-1-yl]cyclobutyl]oxyethyl]pyrazin-2-yl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

N-[1-[3-[[6-[4-[[2-(3-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]oxy]cyclobutyl]-3-[5-[2-[3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyrimidin-2-ylpyrazol-1-yl]cyclobutyl]oxyethyl]pyrazin-2-yl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 135255066) has the molecular formula C56H46F3N23O5S3 and a molecular weight of 1274.33 g/mol. Its IUPAC name is N-[1-[3-[[6-[4-[[2-(3-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]oxy]cyclobutyl]-3-[5-[2-[3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyrimidin-2-ylpyrazol-1-yl]cyclobutyl]oxyethyl]pyrazin-2-yl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[3-[[6-[4-[[2-(3-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]oxy]cyclobutyl]-3-[5-[2-[3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyrimidin-2-ylpyrazol-1-yl]cyclobutyl]oxyethyl]pyrazin-2-yl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID135255066
Molecular FormulaC56H46F3N23O5S3
Molecular Weight1274.33 g/mol
Exact Mass1273.32
IUPAC NameN-[1-[3-[[6-[4-[[2-(3-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]oxy]cyclobutyl]-3-[5-[2-[3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyrimidin-2-ylpyrazol-1-yl]cyclobutyl]oxyethyl]pyrazin-2-yl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCc1n[nH]cc1-c1nc(C(=O)Nc2cn(CC(F)(F)F)nc2-c2ccc(OC3CC(n4cc(NC(=O)c5csc(-c6cn[nH]c6)n5)c(-c5cnc(CCOC6CC(n7cc(NC(=O)c8csc(-c9cn[nH]c9)n8)c(-c8ncccn8)n7)C6)cn5)n4)C3)cn2)cs1
InChIInChI=1S/C56H46F3N23O5S3/c1-28-37(19-69-76-28)55-75-45(26-90-55)52(85)70-40-21-80(27-56(57,58)59)77-46(40)38-4-3-34(18-64-38)87-36-11-33(12-36)81-22-41(71-50(83)43-24-88-53(73-43)29-13-65-66-14-29)47(78-81)39-20-62-31(17-63-39)5-8-86-35-9-32(10-35)82-23-42(48(79-82)49-60-6-2-7-61-49)72-51(84)44-25-89-54(74-44)30-15-67-68-16-30/h2-4,6-7,13-26,32-33,35-36H,5,8-12,27H2,1H3,(H,65,66)(H,67,68)(H,69,76)(H,70,85)(H,71,83)(H,72,84)
InChIKeyLCXJZBGZWOMDEB-UHFFFAOYSA-N
XLogP9.16
TPSA348.38 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001274.33
LogP ≤ 59.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Analyze N-[1-[3-[[6-[4-[[2-(3-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]oxy]cyclobutyl]-3-[5-[2-[3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyrimidin-2-ylpyrazol-1-yl]cyclobutyl]oxyethyl]pyrazin-2-yl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[[6-[4-[[2-(3-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]oxy]cyclobutyl]-3-[5-[2-[3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyrimidin-2-ylpyrazol-1-yl]cyclobutyl]oxyethyl]pyrazin-2-yl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-[3-[[6-[4-[[2-(3-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]oxy]cyclobutyl]-3-[5-[2-[3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyrimidin-2-ylpyrazol-1-yl]cyclobutyl]oxyethyl]pyrazin-2-yl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 135255066) is N-[1-[3-[[6-[4-[[2-(3-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]oxy]cyclobutyl]-3-[5-[2-[3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyrimidin-2-ylpyrazol-1-yl]cyclobutyl]oxyethyl]pyrazin-2-yl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-[3-[[6-[4-[[2-(3-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]oxy]cyclobutyl]-3-[5-[2-[3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyrimidin-2-ylpyrazol-1-yl]cyclobutyl]oxyethyl]pyrazin-2-yl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-[3-[[6-[4-[[2-(3-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]oxy]cyclobutyl]-3-[5-[2-[3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyrimidin-2-ylpyrazol-1-yl]cyclobutyl]oxyethyl]pyrazin-2-yl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is Cc1n[nH]cc1-c1nc(C(=O)Nc2cn(CC(F)(F)F)nc2-c2ccc(OC3CC(n4cc(NC(=O)c5csc(-c6cn[nH]c6)n5)c(-c5cnc(CCOC6CC(n7cc(NC(=O)c8csc(-c9cn[nH]c9)n8)c(-c8ncccn8)n7)C6)cn5)n4)C3)cn2)cs1.
What is the InChIKey of N-[1-[3-[[6-[4-[[2-(3-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]oxy]cyclobutyl]-3-[5-[2-[3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyrimidin-2-ylpyrazol-1-yl]cyclobutyl]oxyethyl]pyrazin-2-yl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is LCXJZBGZWOMDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46F3N23O5S3/c1-28-37(19-69-76-28)55-75-45(26-90-55)52(85)70-40-21-80(27-56(57,58)59)77-46(40)38-4-3-34(18-64-38)87-36-11-33(12-36)81-22-41(71-50(83)43-24-88-53(73-43)29-13-65-66-14-29)47(78-81)39-20-62-31(17-63-39)5-8-86-35-9-32(10-35)82-23-42(48(79-82)49-60-6-2-7-61-49)72-51(84)44-25-89-54(74-44)30-15-67-68-16-30/h2-4,6-7,13-26,32-33,35-36H,5,8-12,27H2,1H3,(H,65,66)(H,67,68)(H,69,76)(H,70,85)(H,71,83)(H,72,84).
What are the key properties of N-[1-[3-[[6-[4-[[2-(3-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]oxy]cyclobutyl]-3-[5-[2-[3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyrimidin-2-ylpyrazol-1-yl]cyclobutyl]oxyethyl]pyrazin-2-yl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
N-[1-[3-[[6-[4-[[2-(3-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]oxy]cyclobutyl]-3-[5-[2-[3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyrimidin-2-ylpyrazol-1-yl]cyclobutyl]oxyethyl]pyrazin-2-yl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 1274.33 g/mol, XLogP of 9.16, 21 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[[6-[4-[[2-(3-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]oxy]cyclobutyl]-3-[5-[2-[3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyrimidin-2-ylpyrazol-1-yl]cyclobutyl]oxyethyl]pyrazin-2-yl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 135255066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).