4-[4-[[2-[[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(1R,3S)-3-phenylcyclopentyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

C50H43FN8O3S2 — CID 154695059

IUPAC4-[4-[[2-[[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(1R,3S)-3-phenylcyclopentyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(Nc1nc(/C=C/c2ccc(OC3CC3)cc2F)cs1)c1cccn1Cc1ccnc(-c2cc(C(=O)Nc3nc([C@@H]4CC[C@H](c5ccccc5)C4)cs3)n(Cc3ccncc3)c2)c1
InChIInChI=1S/C50H43FN8O3S2/c51-42-26-41(62-40-14-15-40)13-11-35(42)10-12-39-30-63-49(54-39)56-47(60)45-7-4-22-58(45)28-33-18-21-53-43(23-33)38-25-46(59(29-38)27-32-16-19-52-20-17-32)48(61)57-50-55-44(31-64-50)37-9-8-36(24-37)34-5-2-1-3-6-34/h1-7,10-13,16-23,25-26,29-31,36-37,40H,8-9,14-15,24,27-28H2,(H,54,56,60)(H,55,57,61)/b12-10+/t36-,37+/m0/s1
InChIKeyQGQPGVLBQSHOFO-IAYFDAPFSA-N
MW887.08 g/mol
LogP11.16
Rot. Bonds15

About 4-[4-[[2-[[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(1R,3S)-3-phenylcyclopentyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

4-[4-[[2-[[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(1R,3S)-3-phenylcyclopentyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 154695059) has the molecular formula C50H43FN8O3S2 and a molecular weight of 887.08 g/mol. Its IUPAC name is 4-[4-[[2-[[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(1R,3S)-3-phenylcyclopentyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-[[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(1R,3S)-3-phenylcyclopentyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
PubChem CID154695059
Molecular FormulaC50H43FN8O3S2
Molecular Weight887.08 g/mol
Exact Mass886.29
IUPAC Name4-[4-[[2-[[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(1R,3S)-3-phenylcyclopentyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(Nc1nc(/C=C/c2ccc(OC3CC3)cc2F)cs1)c1cccn1Cc1ccnc(-c2cc(C(=O)Nc3nc([C@@H]4CC[C@H](c5ccccc5)C4)cs3)n(Cc3ccncc3)c2)c1
InChIInChI=1S/C50H43FN8O3S2/c51-42-26-41(62-40-14-15-40)13-11-35(42)10-12-39-30-63-49(54-39)56-47(60)45-7-4-22-58(45)28-33-18-21-53-43(23-33)38-25-46(59(29-38)27-32-16-19-52-20-17-32)48(61)57-50-55-44(31-64-50)37-9-8-36(24-37)34-5-2-1-3-6-34/h1-7,10-13,16-23,25-26,29-31,36-37,40H,8-9,14-15,24,27-28H2,(H,54,56,60)(H,55,57,61)/b12-10+/t36-,37+/m0/s1
InChIKeyQGQPGVLBQSHOFO-IAYFDAPFSA-N
XLogP11.16
TPSA128.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.08
LogP ≤ 511.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[4-[[2-[[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(1R,3S)-3-phenylcyclopentyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(1R,3S)-3-phenylcyclopentyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of 4-[4-[[2-[[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(1R,3S)-3-phenylcyclopentyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 154695059) is 4-[4-[[2-[[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(1R,3S)-3-phenylcyclopentyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-[[2-[[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(1R,3S)-3-phenylcyclopentyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-[4-[[2-[[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(1R,3S)-3-phenylcyclopentyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is O=C(Nc1nc(/C=C/c2ccc(OC3CC3)cc2F)cs1)c1cccn1Cc1ccnc(-c2cc(C(=O)Nc3nc([C@@H]4CC[C@H](c5ccccc5)C4)cs3)n(Cc3ccncc3)c2)c1.
What is the InChIKey of 4-[4-[[2-[[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(1R,3S)-3-phenylcyclopentyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is QGQPGVLBQSHOFO-IAYFDAPFSA-N. The full InChI is InChI=1S/C50H43FN8O3S2/c51-42-26-41(62-40-14-15-40)13-11-35(42)10-12-39-30-63-49(54-39)56-47(60)45-7-4-22-58(45)28-33-18-21-53-43(23-33)38-25-46(59(29-38)27-32-16-19-52-20-17-32)48(61)57-50-55-44(31-64-50)37-9-8-36(24-37)34-5-2-1-3-6-34/h1-7,10-13,16-23,25-26,29-31,36-37,40H,8-9,14-15,24,27-28H2,(H,54,56,60)(H,55,57,61)/b12-10+/t36-,37+/m0/s1.
What are the key properties of 4-[4-[[2-[[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(1R,3S)-3-phenylcyclopentyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
4-[4-[[2-[[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(1R,3S)-3-phenylcyclopentyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 887.08 g/mol, XLogP of 11.16, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(1R,3S)-3-phenylcyclopentyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 154695059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).