bis(N-[1-(3-ethoxycyclobutyl)-3-(5-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-[(1S,3S)-3-hydroxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide)

C84H82F2N28O12S4 — CID 161077817

IUPACbis(N-[1-(3-ethoxycyclobutyl)-3-(5-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-[(1S,3S)-3-hydroxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide)
SMILESCCOC1CC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3ccc(F)cn3)n2)C1.CCOC1CC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3ccc(F)cn3)n2)C1.O=C(Nc1cn([C@H]2CC[C@H](O)C2)nc1-c1ccccn1)c1csc(-c2cn[nH]c2)n1.O=C(Nc1cn([C@H]2CC[C@H](O)C2)nc1-c1ccccn1)c1csc(-c2cn[nH]c2)n1.O=CO.O=CO
InChIInChI=1S/2C21H20FN7O2S.2C20H19N7O2S.2CH2O2/c2*1-2-31-15-5-14(6-15)29-10-17(19(28-29)16-4-3-13(22)9-23-16)26-20(30)18-11-32-21(27-18)12-7-24-25-8-12;2*28-14-5-4-13(7-14)27-10-16(18(26-27)15-3-1-2-6-21-15)24-19(29)17-11-30-20(25-17)12-8-22-23-9-12;2*2-1-3/h2*3-4,7-11,14-15H,2,5-6H2,1H3,(H,24,25)(H,26,30);2*1-3,6,8-11,13-14,28H,4-5,7H2,(H,22,23)(H,24,29);2*1H,(H,2,3)/t;;2*13-,14-;;/m..00../s1
InChIKeyUFNAIDCJJPGXOX-ZSGQWYPTSA-N
MW1842.03 g/mol
LogP13.51
Rot. Bonds24

About bis(N-[1-(3-ethoxycyclobutyl)-3-(5-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-[(1S,3S)-3-hydroxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide)

bis(N-[1-(3-ethoxycyclobutyl)-3-(5-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-[(1S,3S)-3-hydroxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide) (PubChem CID 161077817) has the molecular formula C84H82F2N28O12S4 and a molecular weight of 1842.03 g/mol. Its IUPAC name is bis(N-[1-(3-ethoxycyclobutyl)-3-(5-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-[(1S,3S)-3-hydroxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide).

Molecular Properties

Compound Namebis(N-[1-(3-ethoxycyclobutyl)-3-(5-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-[(1S,3S)-3-hydroxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide)
PubChem CID161077817
Molecular FormulaC84H82F2N28O12S4
Molecular Weight1842.03 g/mol
Exact Mass1840.55
IUPAC Namebis(N-[1-(3-ethoxycyclobutyl)-3-(5-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-[(1S,3S)-3-hydroxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide)
SMILESCCOC1CC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3ccc(F)cn3)n2)C1.CCOC1CC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3ccc(F)cn3)n2)C1.O=C(Nc1cn([C@H]2CC[C@H](O)C2)nc1-c1ccccn1)c1csc(-c2cn[nH]c2)n1.O=C(Nc1cn([C@H]2CC[C@H](O)C2)nc1-c1ccccn1)c1csc(-c2cn[nH]c2)n1.O=CO.O=CO
InChIInChI=1S/2C21H20FN7O2S.2C20H19N7O2S.2CH2O2/c2*1-2-31-15-5-14(6-15)29-10-17(19(28-29)16-4-3-13(22)9-23-16)26-20(30)18-11-32-21(27-18)12-7-24-25-8-12;2*28-14-5-4-13(7-14)27-10-16(18(26-27)15-3-1-2-6-21-15)24-19(29)17-11-30-20(25-17)12-8-22-23-9-12;2*2-1-3/h2*3-4,7-11,14-15H,2,5-6H2,1H3,(H,24,25)(H,26,30);2*1-3,6,8-11,13-14,28H,4-5,7H2,(H,22,23)(H,24,29);2*1H,(H,2,3)/t;;2*13-,14-;;/m..00../s1
InChIKeyUFNAIDCJJPGXOX-ZSGQWYPTSA-N
XLogP13.51
TPSA539.04 Ų
H-Bond Donors12
H-Bond Acceptors34
Rotatable Bonds24
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001842.03
LogP ≤ 513.51
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze bis(N-[1-(3-ethoxycyclobutyl)-3-(5-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-[(1S,3S)-3-hydroxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide) with MolForge

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Related Compounds

bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-(4-hydroxycyclohexyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide)
CID 167610079
N-[1-[(1S,3R)-3-ethoxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid
CID 122638764
N-[1-(3-ethoxycyclobutyl)-3-(5-fluoro-2-pyridinyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;formic acid;N-[1-[(1S,3R)-3-hydroxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;bis(N-[1-[(1S,3S)-3-hydroxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide);methane
CID 161328772
N-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid
CID 158944481
N-[1-(3-hydroxycyclopentyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 122638686
N-[1-[(1R,3R)-3-hydroxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 122638714
N-[1-(3-ethoxycyclobutyl)-3-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 122638795
N-[1-(oxolan-3-yl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 122638589
azane;[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl] methyl hydrogen phosphate
CID 175199920
N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 122638562
tert-butyl 3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate
CID 122644479
N-(1-benzyl-3-pyridin-2-ylpyrazol-4-yl)-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;N-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;N-[1-[2-(2-fluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;N-[1-[(3-hydroxycyclobutyl)methyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 161331147

Frequently Asked Questions

What is the IUPAC name of bis(N-[1-(3-ethoxycyclobutyl)-3-(5-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-[(1S,3S)-3-hydroxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide)?
The IUPAC name of bis(N-[1-(3-ethoxycyclobutyl)-3-(5-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-[(1S,3S)-3-hydroxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide) (CID 161077817) is bis(N-[1-(3-ethoxycyclobutyl)-3-(5-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-[(1S,3S)-3-hydroxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide).
What is the SMILES notation for bis(N-[1-(3-ethoxycyclobutyl)-3-(5-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-[(1S,3S)-3-hydroxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide)?
The canonical SMILES for bis(N-[1-(3-ethoxycyclobutyl)-3-(5-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-[(1S,3S)-3-hydroxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide) is CCOC1CC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3ccc(F)cn3)n2)C1.CCOC1CC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3ccc(F)cn3)n2)C1.O=C(Nc1cn([C@H]2CC[C@H](O)C2)nc1-c1ccccn1)c1csc(-c2cn[nH]c2)n1.O=C(Nc1cn([C@H]2CC[C@H](O)C2)nc1-c1ccccn1)c1csc(-c2cn[nH]c2)n1.O=CO.O=CO.
What is the InChIKey of bis(N-[1-(3-ethoxycyclobutyl)-3-(5-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-[(1S,3S)-3-hydroxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide)?
The InChIKey is UFNAIDCJJPGXOX-ZSGQWYPTSA-N. The full InChI is InChI=1S/2C21H20FN7O2S.2C20H19N7O2S.2CH2O2/c2*1-2-31-15-5-14(6-15)29-10-17(19(28-29)16-4-3-13(22)9-23-16)26-20(30)18-11-32-21(27-18)12-7-24-25-8-12;2*28-14-5-4-13(7-14)27-10-16(18(26-27)15-3-1-2-6-21-15)24-19(29)17-11-30-20(25-17)12-8-22-23-9-12;2*2-1-3/h2*3-4,7-11,14-15H,2,5-6H2,1H3,(H,24,25)(H,26,30);2*1-3,6,8-11,13-14,28H,4-5,7H2,(H,22,23)(H,24,29);2*1H,(H,2,3)/t;;2*13-,14-;;/m..00../s1.
What are the key properties of bis(N-[1-(3-ethoxycyclobutyl)-3-(5-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-[(1S,3S)-3-hydroxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide)?
bis(N-[1-(3-ethoxycyclobutyl)-3-(5-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-[(1S,3S)-3-hydroxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide) has a molecular weight of 1842.03 g/mol, XLogP of 13.51, 24 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[1-(3-ethoxycyclobutyl)-3-(5-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-[(1S,3S)-3-hydroxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide) is sourced from PubChem (CID 161077817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).