N-[4-[(E)-2-[3-fluoro-5-[2-[4-[[2-[[4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]cyclopentyl]oxy-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

C48H40FN9O3S2 — CID 154695071

About N-[4-[(E)-2-[3-fluoro-5-[2-[4-[[2-[[4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]cyclopentyl]oxy-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

N-[4-[(E)-2-[3-fluoro-5-[2-[4-[[2-[[4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]cyclopentyl]oxy-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 154695071) has the molecular formula C48H40FN9O3S2 and a molecular weight of 874.04 g/mol. Its IUPAC name is N-[4-[(E)-2-[3-fluoro-5-[2-[4-[[2-[[4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]cyclopentyl]oxy-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(E)-2-[3-fluoro-5-[2-[4-[[2-[[4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]cyclopentyl]oxy-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• PubChem CID: 154695071
• Molecular Formula: C48H40FN9O3S2
• Molecular Weight: 874.04 g/mol
• Exact Mass: 873.27
• IUPAC Name: N-[4-[(E)-2-[3-fluoro-5-[2-[4-[[2-[[4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]cyclopentyl]oxy-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• SMILES: O=C(Nc1nc(/C=C/c2ncc(OC3CCCC3c3cc(Cn4cccc4C(=O)Nc4nc(/C=C/c5ccccc5)cs4)ccn3)cc2F)cs1)c1cccn1Cc1ccncc1
• InChI: InChI=1S/C48H40FN9O3S2/c49-39-26-37(27-52-40(39)16-15-36-31-63-48(54-36)55-45(59)42-10-5-23-57(42)28-33-17-20-50-21-18-33)61-44-12-4-9-38(44)41-25-34(19-22-51-41)29-58-24-6-11-43(58)46(60)56-47-53-35(30-62-47)14-13-32-7-2-1-3-8-32/h1-3,5-8,10-11,13-27,30-31,38,44H,4,9,12,28-29H2,(H,53,56,60)(H,54,55,59)/b14-13+,16-15+
• InChIKey: MBGFIUMXLWYOMX-ZBMVRHCNSA-N
• XLogP: 10.18
• TPSA: 141.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.04
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[3-fluoro-5-[2-[4-[[2-[[4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]cyclopentyl]oxy-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The IUPAC name of N-[4-[(E)-2-[3-fluoro-5-[2-[4-[[2-[[4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]cyclopentyl]oxy-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 154695071) is N-[4-[(E)-2-[3-fluoro-5-[2-[4-[[2-[[4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]cyclopentyl]oxy-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

What is the SMILES notation for N-[4-[(E)-2-[3-fluoro-5-[2-[4-[[2-[[4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]cyclopentyl]oxy-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The canonical SMILES for N-[4-[(E)-2-[3-fluoro-5-[2-[4-[[2-[[4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]cyclopentyl]oxy-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is O=C(Nc1nc(/C=C/c2ncc(OC3CCCC3c3cc(Cn4cccc4C(=O)Nc4nc(/C=C/c5ccccc5)cs4)ccn3)cc2F)cs1)c1cccn1Cc1ccncc1.

What is the InChIKey of N-[4-[(E)-2-[3-fluoro-5-[2-[4-[[2-[[4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]cyclopentyl]oxy-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The InChIKey is MBGFIUMXLWYOMX-ZBMVRHCNSA-N. The full InChI is InChI=1S/C48H40FN9O3S2/c49-39-26-37(27-52-40(39)16-15-36-31-63-48(54-36)55-45(59)42-10-5-23-57(42)28-33-17-20-50-21-18-33)61-44-12-4-9-38(44)41-25-34(19-22-51-41)29-58-24-6-11-43(58)46(60)56-47-53-35(30-62-47)14-13-32-7-2-1-3-8-32/h1-3,5-8,10-11,13-27,30-31,38,44H,4,9,12,28-29H2,(H,53,56,60)(H,54,55,59)/b14-13+,16-15+.

What are the key properties of N-[4-[(E)-2-[3-fluoro-5-[2-[4-[[2-[[4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]cyclopentyl]oxy-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

N-[4-[(E)-2-[3-fluoro-5-[2-[4-[[2-[[4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]cyclopentyl]oxy-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 874.04 g/mol, XLogP of 10.18, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-2-[3-fluoro-5-[2-[4-[[2-[[4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]cyclopentyl]oxy-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 154695071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).