(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylmethyl)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide

C31H35FN8O3 — CID 147387192

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylmethyl)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCCN(c3cnn(C)c3)C2)c2ccc(Cc3cncnc3)cc12
InChIInChI=1S/C31H35FN8O3/c1-20(41)27-17-39(28-6-5-21(9-26(27)28)8-22-11-33-19-34-12-22)18-30(42)40-14-23(32)10-29(40)31(43)36-24-4-3-7-38(15-24)25-13-35-37(2)16-25/h5-6,9,11-13,16-17,19,23-24,29H,3-4,7-8,10,14-15,18H2,1-2H3,(H,36,43)/t23-,24?,29+/m1/s1
InChIKeyDMDHWTPVMUNQOK-ANFCFGEPSA-N
MW586.67 g/mol
LogP2.68
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylmethyl)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylmethyl)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide (PubChem CID 147387192) has the molecular formula C31H35FN8O3 and a molecular weight of 586.67 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylmethyl)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylmethyl)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide
PubChem CID147387192
Molecular FormulaC31H35FN8O3
Molecular Weight586.67 g/mol
Exact Mass586.28
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylmethyl)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCCN(c3cnn(C)c3)C2)c2ccc(Cc3cncnc3)cc12
InChIInChI=1S/C31H35FN8O3/c1-20(41)27-17-39(28-6-5-21(9-26(27)28)8-22-11-33-19-34-12-22)18-30(42)40-14-23(32)10-29(40)31(43)36-24-4-3-7-38(15-24)25-13-35-37(2)16-25/h5-6,9,11-13,16-17,19,23-24,29H,3-4,7-8,10,14-15,18H2,1-2H3,(H,36,43)/t23-,24?,29+/m1/s1
InChIKeyDMDHWTPVMUNQOK-ANFCFGEPSA-N
XLogP2.68
TPSA118.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.67
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylmethyl)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylmethyl)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylmethyl)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide (CID 147387192) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylmethyl)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylmethyl)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylmethyl)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCCN(c3cnn(C)c3)C2)c2ccc(Cc3cncnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylmethyl)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is DMDHWTPVMUNQOK-ANFCFGEPSA-N. The full InChI is InChI=1S/C31H35FN8O3/c1-20(41)27-17-39(28-6-5-21(9-26(27)28)8-22-11-33-19-34-12-22)18-30(42)40-14-23(32)10-29(40)31(43)36-24-4-3-7-38(15-24)25-13-35-37(2)16-25/h5-6,9,11-13,16-17,19,23-24,29H,3-4,7-8,10,14-15,18H2,1-2H3,(H,36,43)/t23-,24?,29+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylmethyl)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylmethyl)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 586.67 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylmethyl)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 147387192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).