5-chloro-N-[(2S)-1-[[2-[4-(6-chloropyrimidin-4-yl)oxypiperidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide

C28H26Cl2N6O5 — CID 87802394

IUPAC5-chloro-N-[(2S)-1-[[2-[4-(6-chloropyrimidin-4-yl)oxypiperidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccccn1)C(=O)NCC(=O)N1CCC(Oc2cc(Cl)ncn2)CC1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C28H26Cl2N6O5/c29-18-4-5-22-17(11-18)12-23(41-22)28(39)35-21(13-19-3-1-2-8-31-19)27(38)32-15-26(37)36-9-6-20(7-10-36)40-25-14-24(30)33-16-34-25/h1-5,8,11-12,14,16,20-21H,6-7,9-10,13,15H2,(H,32,38)(H,35,39)/t21-/m0/s1
InChIKeyIPWOFZTYFFZSNK-NRFANRHFSA-N
MW597.46 g/mol
LogP3.45
Rot. Bonds9

About 5-chloro-N-[(2S)-1-[[2-[4-(6-chloropyrimidin-4-yl)oxypiperidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide

5-chloro-N-[(2S)-1-[[2-[4-(6-chloropyrimidin-4-yl)oxypiperidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 87802394) has the molecular formula C28H26Cl2N6O5 and a molecular weight of 597.46 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-1-[[2-[4-(6-chloropyrimidin-4-yl)oxypiperidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-1-[[2-[4-(6-chloropyrimidin-4-yl)oxypiperidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID87802394
Molecular FormulaC28H26Cl2N6O5
Molecular Weight597.46 g/mol
Exact Mass596.13
IUPAC Name5-chloro-N-[(2S)-1-[[2-[4-(6-chloropyrimidin-4-yl)oxypiperidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccccn1)C(=O)NCC(=O)N1CCC(Oc2cc(Cl)ncn2)CC1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C28H26Cl2N6O5/c29-18-4-5-22-17(11-18)12-23(41-22)28(39)35-21(13-19-3-1-2-8-31-19)27(38)32-15-26(37)36-9-6-20(7-10-36)40-25-14-24(30)33-16-34-25/h1-5,8,11-12,14,16,20-21H,6-7,9-10,13,15H2,(H,32,38)(H,35,39)/t21-/m0/s1
InChIKeyIPWOFZTYFFZSNK-NRFANRHFSA-N
XLogP3.45
TPSA139.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.46
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-chloro-N-[(2S)-1-[[2-[4-(6-chloropyrimidin-4-yl)oxypiperidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-1-[[2-[4-(6-chloropyrimidin-4-yl)oxypiperidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-1-[[2-[4-(6-chloropyrimidin-4-yl)oxypiperidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide (CID 87802394) is 5-chloro-N-[(2S)-1-[[2-[4-(6-chloropyrimidin-4-yl)oxypiperidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-1-[[2-[4-(6-chloropyrimidin-4-yl)oxypiperidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-1-[[2-[4-(6-chloropyrimidin-4-yl)oxypiperidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide is O=C(N[C@@H](Cc1ccccn1)C(=O)NCC(=O)N1CCC(Oc2cc(Cl)ncn2)CC1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 5-chloro-N-[(2S)-1-[[2-[4-(6-chloropyrimidin-4-yl)oxypiperidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is IPWOFZTYFFZSNK-NRFANRHFSA-N. The full InChI is InChI=1S/C28H26Cl2N6O5/c29-18-4-5-22-17(11-18)12-23(41-22)28(39)35-21(13-19-3-1-2-8-31-19)27(38)32-15-26(37)36-9-6-20(7-10-36)40-25-14-24(30)33-16-34-25/h1-5,8,11-12,14,16,20-21H,6-7,9-10,13,15H2,(H,32,38)(H,35,39)/t21-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-1-[[2-[4-(6-chloropyrimidin-4-yl)oxypiperidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide?
5-chloro-N-[(2S)-1-[[2-[4-(6-chloropyrimidin-4-yl)oxypiperidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 597.46 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-1-[[2-[4-(6-chloropyrimidin-4-yl)oxypiperidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 87802394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).