(2S,4R)-1-[2-[3-acetyl-5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C37H33ClF3N7O3 — CID 118323744

IUPAC(2S,4R)-1-[2-[3-acetyl-5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N3CCN(c4ncc(F)cn4)CC3)cc12
InChIInChI=1S/C37H33ClF3N7O3/c1-22(49)29-20-47(32-10-9-25(16-28(29)32)45-11-13-46(14-12-45)37-42-17-24(40)18-43-37)21-34(50)48-19-23(39)15-33(48)36(51)44-31-8-4-6-27(35(31)41)26-5-2-3-7-30(26)38/h2-10,16-18,20,23,33H,11-15,19,21H2,1H3,(H,44,51)/t23-,33+/m1/s1
InChIKeyYHPWGSMIMXJFSC-NHRFMIRVSA-N
MW716.16 g/mol
LogP6.14
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118323744) has the molecular formula C37H33ClF3N7O3 and a molecular weight of 716.16 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118323744
Molecular FormulaC37H33ClF3N7O3
Molecular Weight716.16 g/mol
Exact Mass715.23
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N3CCN(c4ncc(F)cn4)CC3)cc12
InChIInChI=1S/C37H33ClF3N7O3/c1-22(49)29-20-47(32-10-9-25(16-28(29)32)45-11-13-46(14-12-45)37-42-17-24(40)18-43-37)21-34(50)48-19-23(39)15-33(48)36(51)44-31-8-4-6-27(35(31)41)26-5-2-3-7-30(26)38/h2-10,16-18,20,23,33H,11-15,19,21H2,1H3,(H,44,51)/t23-,33+/m1/s1
InChIKeyYHPWGSMIMXJFSC-NHRFMIRVSA-N
XLogP6.14
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.16
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 118323744) is (2S,4R)-1-[2-[3-acetyl-5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N3CCN(c4ncc(F)cn4)CC3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is YHPWGSMIMXJFSC-NHRFMIRVSA-N. The full InChI is InChI=1S/C37H33ClF3N7O3/c1-22(49)29-20-47(32-10-9-25(16-28(29)32)45-11-13-46(14-12-45)37-42-17-24(40)18-43-37)21-34(50)48-19-23(39)15-33(48)36(51)44-31-8-4-6-27(35(31)41)26-5-2-3-7-30(26)38/h2-10,16-18,20,23,33H,11-15,19,21H2,1H3,(H,44,51)/t23-,33+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 716.16 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118323744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).