3-[4-[[2-[[4-[(2R)-1-cyclohexylpyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(Z)-2-pyridazin-3-ylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

C44H43N11O2S2 — CID 154695287

IUPAC3-[4-[[2-[[4-[(2R)-1-cyclohexylpyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(Z)-2-pyridazin-3-ylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(Nc1nc([C@H]2CCCN2C2CCCCC2)cs1)c1cccn1Cc1ccnc(-c2ccn(Cc3ccncc3)c2C(=O)Nc2nc(/C=C\c3cccnn3)cs2)c1
InChIInChI=1S/C44H43N11O2S2/c56-41(50-44-49-37(29-59-44)38-10-6-23-55(38)34-8-2-1-3-9-34)39-11-5-22-53(39)27-31-16-21-46-36(25-31)35-17-24-54(26-30-14-19-45-20-15-30)40(35)42(57)51-43-48-33(28-58-43)13-12-32-7-4-18-47-52-32/h4-5,7,11-22,24-25,28-29,34,38H,1-3,6,8-10,23,26-27H2,(H,48,51,57)(H,49,50,56)/b13-12-/t38-/m1/s1
InChIKeyOHDDZBWBOLWOLE-PGIFZVEJSA-N
MW822.04 g/mol
LogP8.69
Rot. Bonds13

About 3-[4-[[2-[[4-[(2R)-1-cyclohexylpyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(Z)-2-pyridazin-3-ylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

3-[4-[[2-[[4-[(2R)-1-cyclohexylpyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(Z)-2-pyridazin-3-ylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 154695287) has the molecular formula C44H43N11O2S2 and a molecular weight of 822.04 g/mol. Its IUPAC name is 3-[4-[[2-[[4-[(2R)-1-cyclohexylpyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(Z)-2-pyridazin-3-ylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-[4-[[2-[[4-[(2R)-1-cyclohexylpyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(Z)-2-pyridazin-3-ylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
PubChem CID154695287
Molecular FormulaC44H43N11O2S2
Molecular Weight822.04 g/mol
Exact Mass821.30
IUPAC Name3-[4-[[2-[[4-[(2R)-1-cyclohexylpyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(Z)-2-pyridazin-3-ylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(Nc1nc([C@H]2CCCN2C2CCCCC2)cs1)c1cccn1Cc1ccnc(-c2ccn(Cc3ccncc3)c2C(=O)Nc2nc(/C=C\c3cccnn3)cs2)c1
InChIInChI=1S/C44H43N11O2S2/c56-41(50-44-49-37(29-59-44)38-10-6-23-55(38)34-8-2-1-3-9-34)39-11-5-22-53(39)27-31-16-21-46-36(25-31)35-17-24-54(26-30-14-19-45-20-15-30)40(35)42(57)51-43-48-33(28-58-43)13-12-32-7-4-18-47-52-32/h4-5,7,11-22,24-25,28-29,34,38H,1-3,6,8-10,23,26-27H2,(H,48,51,57)(H,49,50,56)/b13-12-/t38-/m1/s1
InChIKeyOHDDZBWBOLWOLE-PGIFZVEJSA-N
XLogP8.69
TPSA148.64 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.04
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 3-[4-[[2-[[4-[(2R)-1-cyclohexylpyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(Z)-2-pyridazin-3-ylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide with MolForge

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Related Compounds

2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(thiazole-4-carbonyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 118538673
2-[5-methyl-4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049629
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide
CID 56597899
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide
CID 56598036
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 89618744
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 89618745
4-[4-[[2-[[4-[(2R,3R)-1-(2,4-difluorophenyl)-3-(dimethylamino)pyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(2S)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(3-pyridin-4-ylpropyl)pyrrole-2-carboxamide
CID 154695404
2-[(3-methylphenyl)methyl]-4-[5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole;4-(6-methyl-3-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;N-[5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide
CID 160087342
1-[(2-fluoro-4-pyridinyl)methyl]-5-[3-[(2R)-2-[2-[[1-[(3-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
CID 162743661
N-[4-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)methyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide
CID 162743746
1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(1-methyl-3-propan-2-ylpyrazol-5-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
CID 162743817
1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(4-methyl-1-propan-2-ylpyrazol-3-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
CID 162743952

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[[4-[(2R)-1-cyclohexylpyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(Z)-2-pyridazin-3-ylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of 3-[4-[[2-[[4-[(2R)-1-cyclohexylpyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(Z)-2-pyridazin-3-ylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 154695287) is 3-[4-[[2-[[4-[(2R)-1-cyclohexylpyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(Z)-2-pyridazin-3-ylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 3-[4-[[2-[[4-[(2R)-1-cyclohexylpyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(Z)-2-pyridazin-3-ylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for 3-[4-[[2-[[4-[(2R)-1-cyclohexylpyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(Z)-2-pyridazin-3-ylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is O=C(Nc1nc([C@H]2CCCN2C2CCCCC2)cs1)c1cccn1Cc1ccnc(-c2ccn(Cc3ccncc3)c2C(=O)Nc2nc(/C=C\c3cccnn3)cs2)c1.
What is the InChIKey of 3-[4-[[2-[[4-[(2R)-1-cyclohexylpyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(Z)-2-pyridazin-3-ylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is OHDDZBWBOLWOLE-PGIFZVEJSA-N. The full InChI is InChI=1S/C44H43N11O2S2/c56-41(50-44-49-37(29-59-44)38-10-6-23-55(38)34-8-2-1-3-9-34)39-11-5-22-53(39)27-31-16-21-46-36(25-31)35-17-24-54(26-30-14-19-45-20-15-30)40(35)42(57)51-43-48-33(28-58-43)13-12-32-7-4-18-47-52-32/h4-5,7,11-22,24-25,28-29,34,38H,1-3,6,8-10,23,26-27H2,(H,48,51,57)(H,49,50,56)/b13-12-/t38-/m1/s1.
What are the key properties of 3-[4-[[2-[[4-[(2R)-1-cyclohexylpyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(Z)-2-pyridazin-3-ylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
3-[4-[[2-[[4-[(2R)-1-cyclohexylpyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(Z)-2-pyridazin-3-ylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 822.04 g/mol, XLogP of 8.69, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[[4-[(2R)-1-cyclohexylpyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(Z)-2-pyridazin-3-ylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 154695287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).