N-[4-[(2R)-4-[4-[[2-[[4-[(2R)-1-(4-piperidin-4-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(4-propan-2-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

C56H59N11O4S2 — CID 162743945

About N-[4-[(2R)-4-[4-[[2-[[4-[(2R)-1-(4-piperidin-4-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(4-propan-2-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

N-[4-[(2R)-4-[4-[[2-[[4-[(2R)-1-(4-piperidin-4-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(4-propan-2-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 162743945) has the molecular formula C56H59N11O4S2 and a molecular weight of 1014.29 g/mol. Its IUPAC name is N-[4-[(2R)-4-[4-[[2-[[4-[(2R)-1-(4-piperidin-4-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(4-propan-2-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2R)-4-[4-[[2-[[4-[(2R)-1-(4-piperidin-4-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(4-propan-2-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• PubChem CID: 162743945
• Molecular Formula: C56H59N11O4S2
• Molecular Weight: 1014.29 g/mol
• Exact Mass: 1013.42
• IUPAC Name: N-[4-[(2R)-4-[4-[[2-[[4-[(2R)-1-(4-piperidin-4-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(4-propan-2-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• SMILES: CC(C)Oc1ccc(N2CC(c3cc(Cn4cccc4C(=O)Nc4nc([C@H]5CCCN5c5ccc(OC6CCNCC6)cc5)cs4)ccn3)C[C@@H]2c2csc(NC(=O)c3cccn3Cc3ccncc3)n2)cc1
• InChI: InChI=1S/C56H59N11O4S2/c1-37(2)70-43-13-11-42(12-14-43)67-34-40(31-52(67)48-36-73-56(61-48)63-53(68)50-7-3-27-64(50)32-38-17-22-57-23-18-38)46-30-39(19-26-59-46)33-65-28-4-8-51(65)54(69)62-55-60-47(35-72-55)49-6-5-29-66(49)41-9-15-44(16-10-41)71-45-20-24-58-25-21-45/h3-4,7-19,22-23,26-28,30,35-37,40,45,49,52,58H,5-6,20-21,24-25,29,31-34H2,1-2H3,(H,60,62,69)(H,61,63,68)/t40?,49-,52-/m1/s1
• InChIKey: BYWXRHQTZQNSJL-FOVUDAHXSA-N
• XLogP: 10.59
• TPSA: 156.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.29
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-4-[4-[[2-[[4-[(2R)-1-(4-piperidin-4-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(4-propan-2-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The IUPAC name of N-[4-[(2R)-4-[4-[[2-[[4-[(2R)-1-(4-piperidin-4-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(4-propan-2-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 162743945) is N-[4-[(2R)-4-[4-[[2-[[4-[(2R)-1-(4-piperidin-4-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(4-propan-2-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

What is the SMILES notation for N-[4-[(2R)-4-[4-[[2-[[4-[(2R)-1-(4-piperidin-4-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(4-propan-2-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The canonical SMILES for N-[4-[(2R)-4-[4-[[2-[[4-[(2R)-1-(4-piperidin-4-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(4-propan-2-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is CC(C)Oc1ccc(N2CC(c3cc(Cn4cccc4C(=O)Nc4nc([C@H]5CCCN5c5ccc(OC6CCNCC6)cc5)cs4)ccn3)C[C@@H]2c2csc(NC(=O)c3cccn3Cc3ccncc3)n2)cc1.

What is the InChIKey of N-[4-[(2R)-4-[4-[[2-[[4-[(2R)-1-(4-piperidin-4-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(4-propan-2-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The InChIKey is BYWXRHQTZQNSJL-FOVUDAHXSA-N. The full InChI is InChI=1S/C56H59N11O4S2/c1-37(2)70-43-13-11-42(12-14-43)67-34-40(31-52(67)48-36-73-56(61-48)63-53(68)50-7-3-27-64(50)32-38-17-22-57-23-18-38)46-30-39(19-26-59-46)33-65-28-4-8-51(65)54(69)62-55-60-47(35-72-55)49-6-5-29-66(49)41-9-15-44(16-10-41)71-45-20-24-58-25-21-45/h3-4,7-19,22-23,26-28,30,35-37,40,45,49,52,58H,5-6,20-21,24-25,29,31-34H2,1-2H3,(H,60,62,69)(H,61,63,68)/t40?,49-,52-/m1/s1.

What are the key properties of N-[4-[(2R)-4-[4-[[2-[[4-[(2R)-1-(4-piperidin-4-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(4-propan-2-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

N-[4-[(2R)-4-[4-[[2-[[4-[(2R)-1-(4-piperidin-4-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(4-propan-2-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 1014.29 g/mol, XLogP of 10.59, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R)-4-[4-[[2-[[4-[(2R)-1-(4-piperidin-4-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(4-propan-2-yloxyphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 162743945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).