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

C52H51F2N11O2S2 — CID 154695404

About 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

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 (PubChem CID 154695404) has the molecular formula C52H51F2N11O2S2 and a molecular weight of 964.18 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 154695404
• Molecular Formula: C52H51F2N11O2S2
• Molecular Weight: 964.18 g/mol
• Exact Mass: 963.36
• IUPAC Name: 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
• SMILES: CN(C)[C@@H]1CCN(c2ccc(F)cc2F)[C@H]1c1csc(NC(=O)c2cccn2Cc2ccnc(-c3cc(C(=O)Nc4nc([C@@H]5CCCN5c5ccccc5)cs4)n(CCCc4ccncc4)c3)c2)n1
• InChI: InChI=1S/C52H51F2N11O2S2/c1-61(2)45-19-26-65(43-15-14-37(53)29-39(43)54)48(45)42-33-69-52(58-42)59-49(66)46-13-7-24-62(46)30-35-18-22-56-40(27-35)36-28-47(63(31-36)23-6-9-34-16-20-55-21-17-34)50(67)60-51-57-41(32-68-51)44-12-8-25-64(44)38-10-4-3-5-11-38/h3-5,7,10-11,13-18,20-22,24,27-29,31-33,44-45,48H,6,8-9,12,19,23,25-26,30H2,1-2H3,(H,57,60,67)(H,58,59,66)/t44-,45+,48-/m0/s1
• InChIKey: HRJMZSSQOLKUTQ-VVQUBFBXSA-N
• XLogP: 10.35
• TPSA: 129.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.18
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN(C)[C@@H]1CCN(c2ccc(F)cc2F)[C@H]1c1csc(NC(=O)c2cccn2Cc2ccnc(-c3cc(C(=O)Nc4nc([C@@H]5CCCN5c5ccccc5)cs4)n(CCCc4ccncc4)c3)c2)n1.

What is the InChIKey of 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?

The InChIKey is HRJMZSSQOLKUTQ-VVQUBFBXSA-N. The full InChI is InChI=1S/C52H51F2N11O2S2/c1-61(2)45-19-26-65(43-15-14-37(53)29-39(43)54)48(45)42-33-69-52(58-42)59-49(66)46-13-7-24-62(46)30-35-18-22-56-40(27-35)36-28-47(63(31-36)23-6-9-34-16-20-55-21-17-34)50(67)60-51-57-41(32-68-51)44-12-8-25-64(44)38-10-4-3-5-11-38/h3-5,7,10-11,13-18,20-22,24,27-29,31-33,44-45,48H,6,8-9,12,19,23,25-26,30H2,1-2H3,(H,57,60,67)(H,58,59,66)/t44-,45+,48-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 964.18 g/mol, XLogP of 10.35, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 154695404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).