N-[1-[3-[2-[6-[1-(3-ethoxycyclobutyl)-4-[[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

C44H41F3N14O4S2 — CID 134544239

IUPACN-[1-[3-[2-[6-[1-(3-ethoxycyclobutyl)-4-[[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCCOC1CC(n2cc(NC(=O)c3csc(-c4cn[nH]c4C(F)(F)F)n3)c(-c3ccc(CCOC4CC(n5cc(NC(=O)c6csc(-c7cn[nH]c7C)n6)c(-c6ccccn6)n5)C4)cn3)n2)C1
InChIInChI=1S/C44H41F3N14O4S2/c1-3-64-27-12-25(13-27)60-20-34(53-41(63)36-22-67-43(55-36)30-18-51-57-39(30)44(45,46)47)38(59-60)32-8-7-24(16-49-32)9-11-65-28-14-26(15-28)61-19-33(37(58-61)31-6-4-5-10-48-31)52-40(62)35-21-66-42(54-35)29-17-50-56-23(29)2/h4-8,10,16-22,25-28H,3,9,11-15H2,1-2H3,(H,50,56)(H,51,57)(H,52,62)(H,53,63)
InChIKeyZGSYLOJUXUIBSD-UHFFFAOYSA-N
MW951.03 g/mol
LogP8.43
Rot. Bonds16

About N-[1-[3-[2-[6-[1-(3-ethoxycyclobutyl)-4-[[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

N-[1-[3-[2-[6-[1-(3-ethoxycyclobutyl)-4-[[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 134544239) has the molecular formula C44H41F3N14O4S2 and a molecular weight of 951.03 g/mol. Its IUPAC name is N-[1-[3-[2-[6-[1-(3-ethoxycyclobutyl)-4-[[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[3-[2-[6-[1-(3-ethoxycyclobutyl)-4-[[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID134544239
Molecular FormulaC44H41F3N14O4S2
Molecular Weight951.03 g/mol
Exact Mass950.28
IUPAC NameN-[1-[3-[2-[6-[1-(3-ethoxycyclobutyl)-4-[[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCCOC1CC(n2cc(NC(=O)c3csc(-c4cn[nH]c4C(F)(F)F)n3)c(-c3ccc(CCOC4CC(n5cc(NC(=O)c6csc(-c7cn[nH]c7C)n6)c(-c6ccccn6)n5)C4)cn3)n2)C1
InChIInChI=1S/C44H41F3N14O4S2/c1-3-64-27-12-25(13-27)60-20-34(53-41(63)36-22-67-43(55-36)30-18-51-57-39(30)44(45,46)47)38(59-60)32-8-7-24(16-49-32)9-11-65-28-14-26(15-28)61-19-33(37(58-61)31-6-4-5-10-48-31)52-40(62)35-21-66-42(54-35)29-17-50-56-23(29)2/h4-8,10,16-22,25-28H,3,9,11-15H2,1-2H3,(H,50,56)(H,51,57)(H,52,62)(H,53,63)
InChIKeyZGSYLOJUXUIBSD-UHFFFAOYSA-N
XLogP8.43
TPSA221.22 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.03
LogP ≤ 58.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze N-[1-[3-[2-[6-[1-(3-ethoxycyclobutyl)-4-[[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

CID 122638600
CID 122638600
CID 118269893
CID 118269893
CID 118269977
CID 118269977
CID 118270666
CID 118270666
CID 122422626
CID 122422626
CID 122638482
CID 122638482
CID 122638493
CID 122638493
CID 122638515
CID 122638515
CID 122638519
CID 122638519
CID 122638532
CID 122638532
CID 122638542
CID 122638542
CID 122638552
CID 122638552

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-[6-[1-(3-ethoxycyclobutyl)-4-[[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-[3-[2-[6-[1-(3-ethoxycyclobutyl)-4-[[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 134544239) is N-[1-[3-[2-[6-[1-(3-ethoxycyclobutyl)-4-[[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-[3-[2-[6-[1-(3-ethoxycyclobutyl)-4-[[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-[3-[2-[6-[1-(3-ethoxycyclobutyl)-4-[[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is CCOC1CC(n2cc(NC(=O)c3csc(-c4cn[nH]c4C(F)(F)F)n3)c(-c3ccc(CCOC4CC(n5cc(NC(=O)c6csc(-c7cn[nH]c7C)n6)c(-c6ccccn6)n5)C4)cn3)n2)C1.
What is the InChIKey of N-[1-[3-[2-[6-[1-(3-ethoxycyclobutyl)-4-[[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is ZGSYLOJUXUIBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41F3N14O4S2/c1-3-64-27-12-25(13-27)60-20-34(53-41(63)36-22-67-43(55-36)30-18-51-57-39(30)44(45,46)47)38(59-60)32-8-7-24(16-49-32)9-11-65-28-14-26(15-28)61-19-33(37(58-61)31-6-4-5-10-48-31)52-40(62)35-21-66-42(54-35)29-17-50-56-23(29)2/h4-8,10,16-22,25-28H,3,9,11-15H2,1-2H3,(H,50,56)(H,51,57)(H,52,62)(H,53,63).
What are the key properties of N-[1-[3-[2-[6-[1-(3-ethoxycyclobutyl)-4-[[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
N-[1-[3-[2-[6-[1-(3-ethoxycyclobutyl)-4-[[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 951.03 g/mol, XLogP of 8.43, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[2-[6-[1-(3-ethoxycyclobutyl)-4-[[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 134544239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).