4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-5-fluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid

C29H33ClFN7O4 — CID 146241202

IUPAC4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-5-fluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESCC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(C(=O)O)CC4)nc3)nc(-c3cc(F)cc(Cl)c3)c2)CC1
InChIInChI=1S/C29H33ClFN7O4/c1-19(39)32-15-20-2-4-36(5-3-20)18-21-10-26(22-12-23(30)14-24(31)13-22)35-27(11-21)42-25-16-33-28(34-17-25)37-6-8-38(9-7-37)29(40)41/h10-14,16-17,20H,2-9,15,18H2,1H3,(H,32,39)(H,40,41)
InChIKeyXNSFJKGXAWVNQU-UHFFFAOYSA-N
MW598.08 g/mol
LogP4.27
Rot. Bonds8

About 4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-5-fluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid

4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-5-fluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid (PubChem CID 146241202) has the molecular formula C29H33ClFN7O4 and a molecular weight of 598.08 g/mol. Its IUPAC name is 4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-5-fluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-5-fluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid
PubChem CID146241202
Molecular FormulaC29H33ClFN7O4
Molecular Weight598.08 g/mol
Exact Mass597.23
IUPAC Name4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-5-fluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESCC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(C(=O)O)CC4)nc3)nc(-c3cc(F)cc(Cl)c3)c2)CC1
InChIInChI=1S/C29H33ClFN7O4/c1-19(39)32-15-20-2-4-36(5-3-20)18-21-10-26(22-12-23(30)14-24(31)13-22)35-27(11-21)42-25-16-33-28(34-17-25)37-6-8-38(9-7-37)29(40)41/h10-14,16-17,20H,2-9,15,18H2,1H3,(H,32,39)(H,40,41)
InChIKeyXNSFJKGXAWVNQU-UHFFFAOYSA-N
XLogP4.27
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.08
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-5-fluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-5-fluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid (CID 146241202) is 4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-5-fluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-5-fluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-5-fluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid is CC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(C(=O)O)CC4)nc3)nc(-c3cc(F)cc(Cl)c3)c2)CC1.
What is the InChIKey of 4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-5-fluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid?
The InChIKey is XNSFJKGXAWVNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN7O4/c1-19(39)32-15-20-2-4-36(5-3-20)18-21-10-26(22-12-23(30)14-24(31)13-22)35-27(11-21)42-25-16-33-28(34-17-25)37-6-8-38(9-7-37)29(40)41/h10-14,16-17,20H,2-9,15,18H2,1H3,(H,32,39)(H,40,41).
What are the key properties of 4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-5-fluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid?
4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-5-fluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 598.08 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-5-fluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146241202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).